(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide

C29H36FN5O2 — CID 166799377

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 166799377) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 166799377
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](F)CN2C#N)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1
• InChI: InChI=1S/C29H36FN5O2/c1-29(2,3)21-11-13-24(14-12-21)35(28(37)25-16-22(30)18-34(25)19-31)26(20-8-7-15-32-17-20)27(36)33-23-9-5-4-6-10-23/h7-8,11-15,17,22-23,25-26H,4-6,9-10,16,18H2,1-3H3,(H,33,36)/t22-,25-,26-/m1/s1
• InChIKey: AVXYUNHPLZWLAN-DNRSQYFGSA-N
• XLogP: 4.80
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.80
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,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide (CID 166799377) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide?

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

What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is AVXYUNHPLZWLAN-DNRSQYFGSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-29(2,3)21-11-13-24(14-12-21)35(28(37)25-16-22(30)18-34(25)19-31)26(20-8-7-15-32-17-20)27(36)33-23-9-5-4-6-10-23/h7-8,11-15,17,22-23,25-26H,4-6,9-10,16,18H2,1-3H3,(H,33,36)/t22-,25-,26-/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166799377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).