N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C28H35ClN6O2 — CID 140679988

About N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 140679988) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• PubChem CID: 140679988
• Molecular Formula: C28H35ClN6O2
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCNC(C)(C)C)C2)ccn1
• InChI: InChI=1S/C28H35ClN6O2/c1-19-17-20(13-15-30-19)26(37)33-27-32-23-11-7-10-22(29)25(23)35(27)21-9-5-6-16-34(18-21)24(36)12-8-14-31-28(2,3)4/h7-8,10-13,15,17,21,31H,5-6,9,14,16,18H2,1-4H3,(H,32,33,37)
• InChIKey: FNGWXUSKVKNLMN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The IUPAC name of N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 140679988) is N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The canonical SMILES for N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCNC(C)(C)C)C2)ccn1.

What is the InChIKey of N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The InChIKey is FNGWXUSKVKNLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O2/c1-19-17-20(13-15-30-19)26(37)33-27-32-23-11-7-10-22(29)25(23)35(27)21-9-5-6-16-34(18-21)24(36)12-8-14-31-28(2,3)4/h7-8,10-13,15,17,21,31H,5-6,9,14,16,18H2,1-4H3,(H,32,33,37).

What are the key properties of N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 523.08 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 140679988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).