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

C33H37N13O4 — CID 139311868

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

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 139311868) has the molecular formula C33H37N13O4 and a molecular weight of 679.75 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 139311868
• Molecular Formula: C33H37N13O4
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.31
• IUPAC Name: 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C33H37N13O4/c1-5-45-25(13-18(3)41-45)30(49)39-32-37-22-15-20(27(34)47)9-10-24(22)43(32)11-7-8-12-44-29-23(16-21(17-36-29)28(35)48)38-33(44)40-31(50)26-14-19(4)42-46(26)6-2/h7-10,13-17,31,50H,5-6,11-12H2,1-4H3,(H2,34,47)(H2,35,48)(H,38,40)(H,37,39,49)/b8-7+
• InChIKey: HRDWFDOZOXLLRP-BQYQJAHWSA-N
• XLogP: 2.64
• TPSA: 231.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 139311868) is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide.

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

The canonical SMILES for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21.

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

The InChIKey is HRDWFDOZOXLLRP-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H37N13O4/c1-5-45-25(13-18(3)41-45)30(49)39-32-37-22-15-20(27(34)47)9-10-24(22)43(32)11-7-8-12-44-29-23(16-21(17-36-29)28(35)48)38-33(44)40-31(50)26-14-19(4)42-46(26)6-2/h7-10,13-17,31,50H,5-6,11-12H2,1-4H3,(H2,34,47)(H2,35,48)(H,38,40)(H,37,39,49)/b8-7+.

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

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 679.75 g/mol, XLogP of 2.64, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 139311868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).