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

C39H46N14O5S — CID 171447134

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

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 171447134) has the molecular formula C39H46N14O5S and a molecular weight of 822.96 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 171447134
• Molecular Formula: C39H46N14O5S
• Molecular Weight: 822.96 g/mol
• Exact Mass: 822.35
• IUPAC Name: 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)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(OCCN3CCSCC3)c21
• InChI: InChI=1S/C39H46N14O5S/c1-5-52-29(17-23(3)47-52)36(56)45-38-43-27-19-25(33(40)54)21-31(58-14-11-49-12-15-59-16-13-49)32(27)50(38)9-7-8-10-51-35-28(20-26(22-42-35)34(41)55)44-39(51)46-37(57)30-18-24(4)48-53(30)6-2/h7-8,17-22H,5-6,9-16H2,1-4H3,(H2,40,54)(H2,41,55)(H,43,45,56)(H,44,46,57)/b8-7+
• InChIKey: YDDLXSQLUQOXAA-BQYQJAHWSA-N
• XLogP: 3.22
• TPSA: 241.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.96
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 171447134) is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)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-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)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(OCCN3CCSCC3)c21.

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

The InChIKey is YDDLXSQLUQOXAA-BQYQJAHWSA-N. The full InChI is InChI=1S/C39H46N14O5S/c1-5-52-29(17-23(3)47-52)36(56)45-38-43-27-19-25(33(40)54)21-31(58-14-11-49-12-15-59-16-13-49)32(27)50(38)9-7-8-10-51-35-28(20-26(22-42-35)34(41)55)44-39(51)46-37(57)30-18-24(4)48-53(30)6-2/h7-8,17-22H,5-6,9-16H2,1-4H3,(H2,40,54)(H2,41,55)(H,43,45,56)(H,44,46,57)/b8-7+.

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

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)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 822.96 g/mol, XLogP of 3.22, 16 rotatable bonds, 4 hydrogen bond donors, and 16 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]-7-(2-thiomorpholin-4-ylethoxy)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 171447134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).