N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide

C32H28F3IN4O2 — CID 129115444

About N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide

N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 129115444) has the molecular formula C32H28F3IN4O2 and a molecular weight of 684.50 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 129115444
• Molecular Formula: C32H28F3IN4O2
• Molecular Weight: 684.50 g/mol
• Exact Mass: 684.12
• IUPAC Name: N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(I)c2ccccc2)ccc1F
• InChI: InChI=1S/C32H28F3IN4O2/c33-22-14-19(15-23(34)18-22)16-27(29-24(8-4-12-38-29)21-10-11-26(35)25(17-21)31(37)41)39-32(42)28-9-5-13-40(28)30(36)20-6-2-1-3-7-20/h1-4,6-8,10-12,14-15,17-18,27-28,30H,5,9,13,16H2,(H2,37,41)(H,39,42)/t27-,28?,30?/m0/s1
• InChIKey: GALAVZIJRBPJDO-PNBLDXKVSA-N
• XLogP: 6.26
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.50
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide (CID 129115444) is N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(I)c2ccccc2)ccc1F.

What is the InChIKey of N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is GALAVZIJRBPJDO-PNBLDXKVSA-N. The full InChI is InChI=1S/C32H28F3IN4O2/c33-22-14-19(15-23(34)18-22)16-27(29-24(8-4-12-38-29)21-10-11-26(35)25(17-21)31(37)41)39-32(42)28-9-5-13-40(28)30(36)20-6-2-1-3-7-20/h1-4,6-8,10-12,14-15,17-18,27-28,30H,5,9,13,16H2,(H2,37,41)(H,39,42)/t27-,28?,30?/m0/s1.

What are the key properties of N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide?

N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 684.50 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-1-[iodo(phenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129115444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).