N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

C29H29FN4O2 — CID 40581082

About N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 40581082) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 40581082
• Molecular Formula: C29H29FN4O2
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.23
• IUPAC Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)[nH]1
• InChI: InChI=1S/C29H29FN4O2/c1-29(2,3)33-27(35)26(22-15-17-31-18-16-22)34(19-20-9-11-23(30)12-10-20)28(36)25-14-13-24(32-25)21-7-5-4-6-8-21/h4-18,26,32H,19H2,1-3H3,(H,33,35)/t26-/m1/s1
• InChIKey: KRPZPJUHCBZAPI-AREMUKBSSA-N
• XLogP: 5.51
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 40581082) is N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)[nH]1.

What is the InChIKey of N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is KRPZPJUHCBZAPI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-29(2,3)33-27(35)26(22-15-17-31-18-16-22)34(19-20-9-11-23(30)12-10-20)28(36)25-14-13-24(32-25)21-7-5-4-6-8-21/h4-18,26,32H,19H2,1-3H3,(H,33,35)/t26-/m1/s1.

What are the key properties of N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?

N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 40581082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).