2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide

C27H30ClF3N6O3 — CID 118223861

About 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide

2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide (PubChem CID 118223861) has the molecular formula C27H30ClF3N6O3 and a molecular weight of 579.02 g/mol. Its IUPAC name is 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide
• PubChem CID: 118223861
• Molecular Formula: C27H30ClF3N6O3
• Molecular Weight: 579.02 g/mol
• Exact Mass: 578.20
• IUPAC Name: 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide
• SMILES: Cc1cccc2nc(NC(=O)c3cc(Cl)nc(OC(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
• InChI: InChI=1S/C27H30ClF3N6O3/c1-17-8-6-10-20-24(17)37(19-9-4-5-13-36(16-19)23(38)11-7-12-35(2)3)26(32-20)34-25(39)18-14-21(28)33-22(15-18)40-27(29,30)31/h6-8,10-11,14-15,19H,4-5,9,12-13,16H2,1-3H3,(H,32,34,39)/b11-7+/t19-/m1/s1
• InChIKey: CKSOJBKTVCPVPI-BQHJZSHBSA-N
• XLogP: 5.22
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.02
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide (CID 118223861) is 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide is Cc1cccc2nc(NC(=O)c3cc(Cl)nc(OC(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12.

What is the InChIKey of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide?

The InChIKey is CKSOJBKTVCPVPI-BQHJZSHBSA-N. The full InChI is InChI=1S/C27H30ClF3N6O3/c1-17-8-6-10-20-24(17)37(19-9-4-5-13-36(16-19)23(38)11-7-12-35(2)3)26(32-20)34-25(39)18-14-21(28)33-22(15-18)40-27(29,30)31/h6-8,10-11,14-15,19H,4-5,9,12-13,16H2,1-3H3,(H,32,34,39)/b11-7+/t19-/m1/s1.

What are the key properties of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide?

2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide has a molecular weight of 579.02 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide is sourced from PubChem (CID 118223861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).