XKM
Summary
| Name: | 3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate |
| Formula: | C30 H32 F2 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 594.675 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate |
| OpenEye OEToolkits | 2.0.7 | 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,6-bis(fluoranyl)phenyl]prop-2-ynyl ~{N}-(1-methylpiperidin-4-yl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3c3cccnc3)cc2F)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C30H32F2N6O3S/c1-37-14-11-21(12-15-37)34-30(39)40-16-6-10-25-26(31)17-23(18-27(25)32)41-20-28-35-36-29(42-24-8-3-2-4-9-24)38(28)22-7-5-13-33-19-22/h3,5,7-8,13,17-19,21,24H,2,4,9,11-12,14-16,20H2,1H3,(H,34,39)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | JLJRMQXDMKAJCA-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S[C@@H]4CCCC=C4)n3c5cccnc5)cc2F |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S[CH]4CCCC=C4)n3c5cccnc5)cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)NC(=O)OCC#Cc2c(cc(cc2F)OCc3nnc(n3c4cccnc4)SC5CCCC=C5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)NC(=O)OCC#Cc2c(cc(cc2F)OCc3nnc(n3c4cccnc4)SC5CCCC=C5)F |
