N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

C31H39FN6O2 — CID 123761621

About N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (PubChem CID 123761621) has the molecular formula C31H39FN6O2 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
• PubChem CID: 123761621
• Molecular Formula: C31H39FN6O2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
• SMILES: CC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(C)nc(C)c3)nc3cc(CN4CC[C@H](F)C4)cc(C)c32)C1
• InChI: InChI=1S/C31H39FN6O2/c1-5-8-28(39)37-11-7-6-9-26(19-37)38-29-20(2)13-23(17-36-12-10-25(32)18-36)16-27(29)34-31(38)35-30(40)24-14-21(3)33-22(4)15-24/h5,8,13-16,25-26H,6-7,9-12,17-19H2,1-4H3,(H,34,35,40)/t25-,26+/m0/s1
• InChIKey: QVAIFDVUUPRQOP-IZZNHLLZSA-N
• XLogP: 5.28
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

The IUPAC name of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (CID 123761621) is N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.

What is the SMILES notation for N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

The canonical SMILES for N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is CC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(C)nc(C)c3)nc3cc(CN4CC[C@H](F)C4)cc(C)c32)C1.

What is the InChIKey of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

The InChIKey is QVAIFDVUUPRQOP-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H39FN6O2/c1-5-8-28(39)37-11-7-6-9-26(19-37)38-29-20(2)13-23(17-36-12-10-25(32)18-36)16-27(29)34-31(38)35-30(40)24-14-21(3)33-22(4)15-24/h5,8,13-16,25-26H,6-7,9-12,17-19H2,1-4H3,(H,34,35,40)/t25-,26+/m0/s1.

What are the key properties of N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?

N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-methylbenzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 123761621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).