1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide

C31H37F3N6O3 — CID 156893850

About 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide (PubChem CID 156893850) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 156893850
• Molecular Formula: C31H37F3N6O3
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.29
• IUPAC Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide
• SMILES: CC1(O)CC(C(=O)N(c2ccc3c(c2)NCCC3(C)C)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1
• InChI: InChI=1S/C31H37F3N6O3/c1-29(2)10-11-37-24-13-22(4-5-23(24)29)40(28(42)25-14-30(3,43)17-39(25)18-35)26(19-12-20(32)16-36-15-19)27(41)38-21-6-8-31(33,34)9-7-21/h4-5,12-13,15-16,21,25-26,37,43H,6-11,14,17H2,1-3H3,(H,38,41)
• InChIKey: YJFHMOPAMXXFMQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 121.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide (CID 156893850) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide is CC1(O)CC(C(=O)N(c2ccc3c(c2)NCCC3(C)C)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1.

What is the InChIKey of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

The InChIKey is YJFHMOPAMXXFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-29(2)10-11-37-24-13-22(4-5-23(24)29)40(28(42)25-14-30(3,43)17-39(25)18-35)26(19-12-20(32)16-36-15-19)27(41)38-21-6-8-31(33,34)9-7-21/h4-5,12-13,15-16,21,25-26,37,43H,6-11,14,17H2,1-3H3,(H,38,41).

What are the key properties of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide?

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-4-hydroxy-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 156893850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).