1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

C29H34F2N4O3S — CID 156561884

About 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 156561884) has the molecular formula C29H34F2N4O3S and a molecular weight of 556.68 g/mol. Its IUPAC name is 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 156561884
• Molecular Formula: C29H34F2N4O3S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.23
• IUPAC Name: 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CC(NC(=O)C3CC(F)(F)C3)C2)c2ccccc12
• InChI: InChI=1S/C29H34F2N4O3S/c1-15-9-24(39-4)22(27(37)33-15)14-32-28(38)25-17(3)35(23-8-6-5-7-21(23)25)16(2)18-10-20(11-18)34-26(36)19-12-29(30,31)13-19/h5-9,16,18-20H,10-14H2,1-4H3,(H,32,38)(H,33,37)(H,34,36)/t16-,18?,20?/m1/s1
• InChIKey: XVUHMVXXSNOSNY-PPDQVPDSSA-N
• XLogP: 5.10
• TPSA: 95.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 156561884) is 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

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

The canonical SMILES for 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CC(NC(=O)C3CC(F)(F)C3)C2)c2ccccc12.

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

The InChIKey is XVUHMVXXSNOSNY-PPDQVPDSSA-N. The full InChI is InChI=1S/C29H34F2N4O3S/c1-15-9-24(39-4)22(27(37)33-15)14-32-28(38)25-17(3)35(23-8-6-5-7-21(23)25)16(2)18-10-20(11-18)34-26(36)19-12-29(30,31)13-19/h5-9,16,18-20H,10-14H2,1-4H3,(H,32,38)(H,33,37)(H,34,36)/t16-,18?,20?/m1/s1.

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

1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 556.68 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-[(3,3-difluorocyclobutanecarbonyl)amino]cyclobutyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 156561884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).