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

C38H43N13O6 — CID 139311857

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

3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 139311857) has the molecular formula C38H43N13O6 and a molecular weight of 777.85 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 139311857
• Molecular Formula: C38H43N13O6
• Molecular Weight: 777.85 g/mol
• Exact Mass: 777.35
• IUPAC Name: 3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)c(OC)nc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC3CC3)c21
• InChI: InChI=1S/C38H43N13O6/c1-6-50-27(14-20(3)46-50)34(54)44-37-41-25-16-23(31(39)52)17-29(57-19-22-10-11-22)30(25)48(37)12-8-9-13-49-33-26(18-24(32(40)53)36(43-33)56-5)42-38(49)45-35(55)28-15-21(4)47-51(28)7-2/h8-9,14-18,22H,6-7,10-13,19H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,44,54)(H,42,45,55)/b9-8+
• InChIKey: ZNNGESZVQZTOHK-CMDGGOBGSA-N
• XLogP: 3.59
• TPSA: 247.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.85
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 139311857) is 3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

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

The canonical SMILES for 3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)c(OC)nc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC3CC3)c21.

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

The InChIKey is ZNNGESZVQZTOHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H43N13O6/c1-6-50-27(14-20(3)46-50)34(54)44-37-41-25-16-23(31(39)52)17-29(57-19-22-10-11-22)30(25)48(37)12-8-9-13-49-33-26(18-24(32(40)53)36(43-33)56-5)42-38(49)45-35(55)28-15-21(4)47-51(28)7-2/h8-9,14-18,22H,6-7,10-13,19H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,44,54)(H,42,45,55)/b9-8+.

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

3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 777.85 g/mol, XLogP of 3.59, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 139311857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).