3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C34H37N13O5 — CID 171447090

About 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 171447090) has the molecular formula C34H37N13O5 and a molecular weight of 707.76 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 171447090
• Molecular Formula: C34H37N13O5
• Molecular Weight: 707.76 g/mol
• Exact Mass: 707.30
• IUPAC Name: 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C(=O)Nc2nc3cc(C(N)=O)cnc3n2C/C=C/Cn2c(NC(=O)c3cc(C)n(CC)n3)nc3cc(C(N)=O)cc(OC)c32)cc1C
• InChI: InChI=1S/C34H37N13O5/c1-6-46-18(3)12-24(42-46)31(50)40-33-38-22-14-20(28(35)48)16-26(52-5)27(22)44(33)10-8-9-11-45-30-23(15-21(17-37-30)29(36)49)39-34(45)41-32(51)25-13-19(4)47(7-2)43-25/h8-9,12-17H,6-7,10-11H2,1-5H3,(H2,35,48)(H2,36,49)(H,38,40,50)(H,39,41,51)/b9-8+
• InChIKey: WNCIVUFHUJGXII-CMDGGOBGSA-N
• XLogP: 2.80
• TPSA: 237.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.76
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 171447090) is 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C(=O)Nc2nc3cc(C(N)=O)cnc3n2C/C=C/Cn2c(NC(=O)c3cc(C)n(CC)n3)nc3cc(C(N)=O)cc(OC)c32)cc1C.

What is the InChIKey of 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is WNCIVUFHUJGXII-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H37N13O5/c1-6-46-18(3)12-24(42-46)31(50)40-33-38-22-14-20(28(35)48)16-26(52-5)27(22)44(33)10-8-9-11-45-30-23(15-21(17-37-30)29(36)49)39-34(45)41-32(51)25-13-19(4)47(7-2)43-25/h8-9,12-17H,6-7,10-11H2,1-5H3,(H2,35,48)(H2,36,49)(H,38,40,50)(H,39,41,51)/b9-8+.

What are the key properties of 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 707.76 g/mol, XLogP of 2.80, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[5-carbamoyl-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 171447090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).