(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C30H37F2N5O3 — CID 167550304

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167550304) 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-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167550304
• 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-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1cncc(C(C(=O)NC2CCC(F)(F)CC2)N(C(=O)[C@H]2C[C@@H](O)CN2C#N)c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C30H37F2N5O3/c1-19-13-20(16-34-15-19)26(27(39)35-22-9-11-30(31,32)12-10-22)37(23-7-5-21(6-8-23)29(2,3)4)28(40)25-14-24(38)17-36(25)18-33/h5-8,13,15-16,22,24-26,38H,9-12,14,17H2,1-4H3,(H,35,39)/t24-,25-,26?/m1/s1
• InChIKey: CHXACBORIDAHLH-YFHSQZFMSA-N
• XLogP: 4.37
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.37
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)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167550304) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1cncc(C(C(=O)NC2CCC(F)(F)CC2)N(C(=O)[C@H]2C[C@@H](O)CN2C#N)c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is CHXACBORIDAHLH-YFHSQZFMSA-N. The full InChI is InChI=1S/C30H37F2N5O3/c1-19-13-20(16-34-15-19)26(27(39)35-22-9-11-30(31,32)12-10-22)37(23-7-5-21(6-8-23)29(2,3)4)28(40)25-14-24(38)17-36(25)18-33/h5-8,13,15-16,22,24-26,38H,9-12,14,17H2,1-4H3,(H,35,39)/t24-,25-,26?/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 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-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167550304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).