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

C35H40N14O5 — CID 171447170

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

3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 171447170) has the molecular formula C35H40N14O5 and a molecular weight of 736.80 g/mol. Its IUPAC name is 3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 171447170
• Molecular Formula: C35H40N14O5
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.33
• IUPAC Name: 3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCN)c21
• InChI: InChI=1S/C35H40N14O5/c1-5-48-25(13-19(3)44-48)32(52)42-34-40-23-15-21(29(37)50)17-27(54-12-9-36)28(23)46(34)10-7-8-11-47-31-24(16-22(18-39-31)30(38)51)41-35(47)43-33(53)26-14-20(4)45-49(26)6-2/h7-8,13-18H,5-6,9-12,36H2,1-4H3,(H2,37,50)(H2,38,51)(H,40,42,52)(H,41,43,53)/b8-7+
• InChIKey: YWOORFFKLGLMKG-BQYQJAHWSA-N
• XLogP: 2.13
• TPSA: 263.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
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-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 171447170) is 3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCN)c21.

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

The InChIKey is YWOORFFKLGLMKG-BQYQJAHWSA-N. The full InChI is InChI=1S/C35H40N14O5/c1-5-48-25(13-19(3)44-48)32(52)42-34-40-23-15-21(29(37)50)17-27(54-12-9-36)28(23)46(34)10-7-8-11-47-31-24(16-22(18-39-31)30(38)51)41-35(47)43-33(53)26-14-20(4)45-49(26)6-2/h7-8,13-18H,5-6,9-12,36H2,1-4H3,(H2,37,50)(H2,38,51)(H,40,42,52)(H,41,43,53)/b8-7+.

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

3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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 736.80 g/mol, XLogP of 2.13, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]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 171447170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).