3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C40H47N15O6 — CID 176944801

About 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944801) has the molecular formula C40H47N15O6 and a molecular weight of 833.91 g/mol. Its IUPAC name is 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944801
• Molecular Formula: C40H47N15O6
• Molecular Weight: 833.91 g/mol
• Exact Mass: 833.38
• IUPAC Name: 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CC4OCC43)c21
• InChI: InChI=1S/C40H47N15O6/c1-5-54-27(14-21(3)49-54)37(58)47-40-46-26-16-24(35(43)57)18-44-36(26)53(40)12-8-7-11-52-32-25(45-39(52)48-38(59)33-31(41)22(4)50-55(33)6-2)15-23(34(42)56)17-29(32)60-13-9-10-51-19-30-28(51)20-61-30/h7-8,14-18,28,30H,5-6,9-13,19-20,41H2,1-4H3,(H2,42,56)(H2,43,57)(H,45,48,59)(H,46,47,58)/b8-7+
• InChIKey: JYBHTIMMGDIPOV-BQYQJAHWSA-N
• XLogP: 2.22
• TPSA: 276.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.91
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944801) is 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CC4OCC43)c21.

What is the InChIKey of 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is JYBHTIMMGDIPOV-BQYQJAHWSA-N. The full InChI is InChI=1S/C40H47N15O6/c1-5-54-27(14-21(3)49-54)37(58)47-40-46-26-16-24(35(43)57)18-44-36(26)53(40)12-8-7-11-52-32-25(45-39(52)48-38(59)33-31(41)22(4)50-55(33)6-2)15-23(34(42)56)17-29(32)60-13-9-10-51-19-30-28(51)20-61-30/h7-8,14-18,28,30H,5-6,9-13,19-20,41H2,1-4H3,(H2,42,56)(H2,43,57)(H,45,48,59)(H,46,47,58)/b8-7+.

What are the key properties of 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 833.91 g/mol, XLogP of 2.22, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).