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

C28H35F3N4O3 — CID 166040440

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

(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166040440) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-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)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166040440
• Molecular Formula: C28H35F3N4O3
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.27
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-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)CN2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)cc1
• InChI: InChI=1S/C28H35F3N4O3/c1-27(2,3)17-6-8-19(9-7-17)35(26(38)22-15-20(36)16-33-22)23(21-5-4-14-32-24(21)29)25(37)34-18-10-12-28(30,31)13-11-18/h4-9,14,18,20,22-23,33,36H,10-13,15-16H2,1-3H3,(H,34,37)/t20-,22-,23?/m1/s1
• InChIKey: LHAKIXZHMVKQCS-OPSDPNGSSA-N
• XLogP: 4.01
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-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)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166040440) is (2R,4R)-N-(4-tert-butylphenyl)-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)-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)-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)CN2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2F)cc1.

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

The InChIKey is LHAKIXZHMVKQCS-OPSDPNGSSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-27(2,3)17-6-8-19(9-7-17)35(26(38)22-15-20(36)16-33-22)23(21-5-4-14-32-24(21)29)25(37)34-18-10-12-28(30,31)13-11-18/h4-9,14,18,20,22-23,33,36H,10-13,15-16H2,1-3H3,(H,34,37)/t20-,22-,23?/m1/s1.

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

(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).