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

C29H37N5O2 — CID 166040170

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

N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 166040170) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166040170
• Molecular Formula: C29H37N5O2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.29
• IUPAC Name: N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(C#N)CN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
• InChI: InChI=1S/C29H37N5O2/c1-29(2,3)22-11-13-24(14-12-22)34(28(36)25-16-20(17-30)18-32-25)26(21-8-7-15-31-19-21)27(35)33-23-9-5-4-6-10-23/h7-8,11-15,19-20,23,25-26,32H,4-6,9-10,16,18H2,1-3H3,(H,33,35)
• InChIKey: DORICOMKPXHMNM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (CID 166040170) is N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(C#N)CN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.

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

The InChIKey is DORICOMKPXHMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-29(2,3)22-11-13-24(14-12-22)34(28(36)25-16-20(17-30)18-32-25)26(21-8-7-15-31-19-21)27(35)33-23-9-5-4-6-10-23/h7-8,11-15,19-20,23,25-26,32H,4-6,9-10,16,18H2,1-3H3,(H,33,35).

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

N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).