(2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide

C28H31F4N5O3 — CID 167559529

About (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 167559529) has the molecular formula C28H31F4N5O3 and a molecular weight of 561.58 g/mol. Its IUPAC name is (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 167559529
• Molecular Formula: C28H31F4N5O3
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.24
• IUPAC Name: (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(F)(c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1)C(F)(F)F
• InChI: InChI=1S/C28H31F4N5O3/c1-27(29,28(30,31)32)19-9-11-21(12-10-19)37(26(40)23-14-22(38)16-36(23)17-33)24(18-6-5-13-34-15-18)25(39)35-20-7-3-2-4-8-20/h5-6,9-13,15,20,22-24,38H,2-4,7-8,14,16H2,1H3,(H,35,39)/t22-,23-,24?,27?/m1/s1
• InChIKey: DLRLKYJLUVJFHT-OYIQYMQASA-N
• XLogP: 4.27
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
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)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide (CID 167559529) is (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide is CC(F)(c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1)C(F)(F)F.

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

The InChIKey is DLRLKYJLUVJFHT-OYIQYMQASA-N. The full InChI is InChI=1S/C28H31F4N5O3/c1-27(29,28(30,31)32)19-9-11-21(12-10-19)37(26(40)23-14-22(38)16-36(23)17-33)24(18-6-5-13-34-15-18)25(39)35-20-7-3-2-4-8-20/h5-6,9-13,15,20,22-24,38H,2-4,7-8,14,16H2,1H3,(H,35,39)/t22-,23-,24?,27?/m1/s1.

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

(2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167559529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).