N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide

C29H38F2N4O3 — CID 166041090

About N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 166041090) has the molecular formula C29H38F2N4O3 and a molecular weight of 528.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide
• PubChem CID: 166041090
• Molecular Formula: C29H38F2N4O3
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.29
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide
• SMILES: COC1CNC(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)C1
• InChI: InChI=1S/C29H38F2N4O3/c1-28(2,3)20-7-9-22(10-8-20)35(27(37)24-16-23(38-4)18-33-24)25(19-6-5-15-32-17-19)26(36)34-21-11-13-29(30,31)14-12-21/h5-10,15,17,21,23-25,33H,11-14,16,18H2,1-4H3,(H,34,36)
• InChIKey: GNKIAKHBLCNBRJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide (CID 166041090) is N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cccnc2)C1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide?

The InChIKey is GNKIAKHBLCNBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O3/c1-28(2,3)20-7-9-22(10-8-20)35(27(37)24-16-23(38-4)18-33-24)25(19-6-5-15-32-17-19)26(36)34-21-11-13-29(30,31)14-12-21/h5-10,15,17,21,23-25,33H,11-14,16,18H2,1-4H3,(H,34,36).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 528.64 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166041090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).