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

C29H34F3N5O3 — CID 156894421

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

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156894421) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-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-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156894421
• Molecular Formula: C29H34F3N5O3
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.26
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)cc1
• InChI: InChI=1S/C29H34F3N5O3/c1-28(2,3)18-6-8-20(9-7-18)37(27(40)23-15-21(38)16-36(23)17-33)24(22-5-4-14-34-25(22)30)26(39)35-19-10-12-29(31,32)13-11-19/h4-9,14,19,21,23-24,38H,10-13,15-16H2,1-3H3,(H,35,39)/t21-,23-,24?/m1/s1
• InChIKey: XINIAEXRXLRGQD-UMBAGBCYSA-N
• XLogP: 4.20
• 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	557.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-fluoro-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-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156894421) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-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-(2-fluoro-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-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2C[C@@H](O)CN2C#N)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)cc1.

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

The InChIKey is XINIAEXRXLRGQD-UMBAGBCYSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c1-28(2,3)18-6-8-20(9-7-18)37(27(40)23-15-21(38)16-36(23)17-33)24(22-5-4-14-34-25(22)30)26(39)35-19-10-12-29(31,32)13-11-19/h4-9,14,19,21,23-24,38H,10-13,15-16H2,1-3H3,(H,35,39)/t21-,23-,24?/m1/s1.

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

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 4.20, 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-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156894421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).