(2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide

C29H32F3N5O2 — CID 156894727

About (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide

(2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 156894727) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156894727
• Molecular Formula: C29H32F3N5O2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.25
• IUPAC Name: (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: N#CN1CCC[C@@H]1C(=O)N(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C29H32F3N5O2/c30-29(31,32)28(14-15-28)21-10-12-23(13-11-21)37(27(39)24-9-5-17-36(24)19-33)25(20-6-4-16-34-18-20)26(38)35-22-7-2-1-3-8-22/h4,6,10-13,16,18,22,24-25H,1-3,5,7-9,14-15,17H2,(H,35,38)/t24-,25?/m1/s1
• InChIKey: QJHKNPKAHVKBHE-IKOFQBKESA-N
• XLogP: 5.14
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide (CID 156894727) is (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide is N#CN1CCC[C@@H]1C(=O)N(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.

What is the InChIKey of (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is QJHKNPKAHVKBHE-IKOFQBKESA-N. The full InChI is InChI=1S/C29H32F3N5O2/c30-29(31,32)28(14-15-28)21-10-12-23(13-11-21)37(27(39)24-9-5-17-36(24)19-33)25(20-6-4-16-34-18-20)26(38)35-22-7-2-1-3-8-22/h4,6,10-13,16,18,22,24-25H,1-3,5,7-9,14-15,17H2,(H,35,38)/t24-,25?/m1/s1.

What are the key properties of (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide?

(2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).