(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide

C31H37F4N5O3 — CID 166040718

About (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide (PubChem CID 166040718) has the molecular formula C31H37F4N5O3 and a molecular weight of 603.66 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 166040718
• Molecular Formula: C31H37F4N5O3
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.28
• IUPAC Name: (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide
• SMILES: CO[C@]1(C)C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2F)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1
• InChI: InChI=1S/C31H37F4N5O3/c1-29(2,3)20-6-7-24(23(33)13-20)40(28(42)25-14-30(4,43-5)17-39(25)18-36)26(19-12-21(32)16-37-15-19)27(41)38-22-8-10-31(34,35)11-9-22/h6-7,12-13,15-16,22,25-26H,8-11,14,17H2,1-5H3,(H,38,41)/t25-,26?,30-/m1/s1
• InChIKey: NFHRTHDSAXQCIN-JDUXISOBSA-N
• XLogP: 5.39
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide (CID 166040718) is (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide is CO[C@]1(C)C[C@H](C(=O)N(c2ccc(C(C)(C)C)cc2F)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)C1.

What is the InChIKey of (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide?

The InChIKey is NFHRTHDSAXQCIN-JDUXISOBSA-N. The full InChI is InChI=1S/C31H37F4N5O3/c1-29(2,3)20-6-7-24(23(33)13-20)40(28(42)25-14-30(4,43-5)17-39(25)18-36)26(19-12-21(32)16-37-15-19)27(41)38-22-8-10-31(34,35)11-9-22/h6-7,12-13,15-16,22,25-26H,8-11,14,17H2,1-5H3,(H,38,41)/t25-,26?,30-/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide has a molecular weight of 603.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butyl-2-fluorophenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methoxy-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166040718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).