2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide

C31H41F3N4O3S — CID 156561920

About 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide (PubChem CID 156561920) has the molecular formula C31H41F3N4O3S and a molecular weight of 606.76 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide
• PubChem CID: 156561920
• Molecular Formula: C31H41F3N4O3S
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.29
• IUPAC Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC(C)(C)COC(F)(F)F)CC2)c2ccccc12
• InChI: InChI=1S/C31H41F3N4O3S/c1-18-15-26(42-6)24(28(39)36-18)16-35-29(40)27-20(3)38(25-10-8-7-9-23(25)27)19(2)21-11-13-22(14-12-21)37-30(4,5)17-41-31(32,33)34/h7-10,15,19,21-22,37H,11-14,16-17H2,1-6H3,(H,35,40)(H,36,39)/t19-,21?,22?/m1/s1
• InChIKey: XGECORDGVWBVFQ-JSRJAPPDSA-N
• XLogP: 6.62
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide?

The IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide (CID 156561920) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC(C)(C)COC(F)(F)F)CC2)c2ccccc12.

What is the InChIKey of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide?

The InChIKey is XGECORDGVWBVFQ-JSRJAPPDSA-N. The full InChI is InChI=1S/C31H41F3N4O3S/c1-18-15-26(42-6)24(28(39)36-18)16-35-29(40)27-20(3)38(25-10-8-7-9-23(25)27)19(2)21-11-13-22(14-12-21)37-30(4,5)17-41-31(32,33)34/h7-10,15,19,21-22,37H,11-14,16-17H2,1-6H3,(H,35,40)(H,36,39)/t19-,21?,22?/m1/s1.

What are the key properties of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide?

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide has a molecular weight of 606.76 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 156561920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).