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

C30H37F2N5O3 — CID 166040174

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

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide (PubChem CID 166040174) has the molecular formula C30H37F2N5O3 and a molecular weight of 553.65 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
• PubChem CID: 166040174
• Molecular Formula: C30H37F2N5O3
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](OC(F)F)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
• InChI: InChI=1S/C30H37F2N5O3/c1-30(2,3)21-11-13-23(14-12-21)37(28(39)25-16-24(40-29(31)32)18-36(25)19-33)26(20-8-7-15-34-17-20)27(38)35-22-9-5-4-6-10-22/h7-8,11-15,17,22,24-26,29H,4-6,9-10,16,18H2,1-3H3,(H,35,38)/t24-,25-,26?/m1/s1
• InChIKey: AWFKQUURRWDOTN-YFHSQZFMSA-N
• XLogP: 5.07
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.07
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-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide (CID 166040174) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is AWFKQUURRWDOTN-YFHSQZFMSA-N. The full InChI is InChI=1S/C30H37F2N5O3/c1-30(2,3)21-11-13-23(14-12-21)37(28(39)25-16-24(40-29(31)32)18-36(25)19-33)26(20-8-7-15-34-17-20)27(38)35-22-9-5-4-6-10-22/h7-8,11-15,17,22,24-26,29H,4-6,9-10,16,18H2,1-3H3,(H,35,38)/t24-,25-,26?/m1/s1.

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

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 5.07, 8 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-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).