A1BW1
methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate
| Created: | 2025-02-14 |
| Last modified: | 2025-05-28 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 68 |
| Chiral Atom Count | 1 |
| Bond Count | 71 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate |
| Systematic Name (OpenEye OEToolkits) | methyl ~{N}-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]carbamoyl]pyridin-4-yl]amino]cyclobutyl]methyl]carbamate |
| Formula | C26 H30 F N7 O4 |
| Molecular Weight | 523.559 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC1CC(CNC(=O)OC)C1)c1ccc2cc(cnn12)C#N |
| SMILES | CACTVS | 3.385 | COC(=O)NC[CH]1C[CH](C1)Nc2cc(ncc2C(=O)NC[CH](F)C(C)(C)O)c3ccc4cc(cnn34)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)C#N)F)O |
| Canonical SMILES | CACTVS | 3.385 | COC(=O)NC[C@H]1C[C@@H](C1)Nc2cc(ncc2C(=O)NC[C@@H](F)C(C)(C)O)c3ccc4cc(cnn34)C#N |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)C#N)F)O |
| InChI | InChI | 1.06 | InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17+,23-/m0/s1 |
| InChIKey | InChI | 1.06 | KBLCGJFSDYGQEW-JCEJCQQGSA-N |
