5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide

C31H35FN6O3 — CID 71234010

About 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide

5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 71234010) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide
• PubChem CID: 71234010
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(F)cn2)CC1
• InChI: InChI=1S/C31H35FN6O3/c1-22-6-2-3-7-27(22)36-16-18-37(19-17-36)28-12-9-23(30(40)33-13-5-15-38-14-4-8-29(38)39)20-26(28)35-31(41)25-11-10-24(32)21-34-25/h2-3,6-7,9-12,20-21H,4-5,8,13-19H2,1H3,(H,33,40)(H,35,41)
• InChIKey: KINHZAHFXZFMOM-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide (CID 71234010) is 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(F)cn2)CC1.

What is the InChIKey of 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide?

The InChIKey is KINHZAHFXZFMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-22-6-2-3-7-27(22)36-16-18-37(19-17-36)28-12-9-23(30(40)33-13-5-15-38-14-4-8-29(38)39)20-26(28)35-31(41)25-11-10-24(32)21-34-25/h2-3,6-7,9-12,20-21H,4-5,8,13-19H2,1H3,(H,33,40)(H,35,41).

What are the key properties of 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide?

5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 71234010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).