N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

C27H28ClN7O4 — CID 126732319

About N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide (PubChem CID 126732319) has the molecular formula C27H28ClN7O4 and a molecular weight of 550.02 g/mol. Its IUPAC name is N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• PubChem CID: 126732319
• Molecular Formula: C27H28ClN7O4
• Molecular Weight: 550.02 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• SMILES: C=CC(=O)CN1CCCCC(n2c(NC(=O)c3ccn4cnnc4c3)nc3ccc(OC4COC4)c(Cl)c32)C1
• InChI: InChI=1S/C27H28ClN7O4/c1-2-19(36)13-33-9-4-3-5-18(12-33)35-25-21(6-7-22(24(25)28)39-20-14-38-15-20)30-27(35)31-26(37)17-8-10-34-16-29-32-23(34)11-17/h2,6-8,10-11,16,18,20H,1,3-5,9,12-15H2,(H,30,31,37)
• InChIKey: LEHPRJFWMNPNSJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.02
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?

The IUPAC name of N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide (CID 126732319) is N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide.

What is the SMILES notation for N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?

The canonical SMILES for N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide is C=CC(=O)CN1CCCCC(n2c(NC(=O)c3ccn4cnnc4c3)nc3ccc(OC4COC4)c(Cl)c32)C1.

What is the InChIKey of N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?

The InChIKey is LEHPRJFWMNPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O4/c1-2-19(36)13-33-9-4-3-5-18(12-33)35-25-21(6-7-22(24(25)28)39-20-14-38-15-20)30-27(35)31-26(37)17-8-10-34-16-29-32-23(34)11-17/h2,6-8,10-11,16,18,20H,1,3-5,9,12-15H2,(H,30,31,37).

What are the key properties of N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?

N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide has a molecular weight of 550.02 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-(oxetan-3-yloxy)-1-[1-(2-oxobut-3-enyl)azepan-3-yl]benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide is sourced from PubChem (CID 126732319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).