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

C37H46N14O6 — CID 176944484

About 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944484) has the molecular formula C37H46N14O6 and a molecular weight of 782.87 g/mol. Its IUPAC name is 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944484
• Molecular Formula: C37H46N14O6
• Molecular Weight: 782.87 g/mol
• Exact Mass: 782.37
• IUPAC Name: 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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)cnc2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC)c21
• InChI: InChI=1S/C37H46N14O6/c1-6-50-26(15-20(3)46-50)34(54)44-37-43-25-17-23(32(40)53)19-41-33(25)49(37)12-9-8-11-48-29-24(16-22(31(39)52)18-27(29)57-14-10-13-56-5)42-36(48)45-35(55)30-28(38)21(4)47-51(30)7-2/h8-9,15-19,34,54H,6-7,10-14,38H2,1-5H3,(H2,39,52)(H2,40,53)(H,43,44)(H,42,45,55)/b9-8+
• InChIKey: FQWMHOPAKSJAOS-CMDGGOBGSA-N
• XLogP: 2.64
• TPSA: 276.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944484) is 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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)cnc2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOC)c21.

What is the InChIKey of 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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 FQWMHOPAKSJAOS-CMDGGOBGSA-N. The full InChI is InChI=1S/C37H46N14O6/c1-6-50-26(15-20(3)46-50)34(54)44-37-43-25-17-23(32(40)53)19-41-33(25)49(37)12-9-8-11-48-29-24(16-22(31(39)52)18-27(29)57-14-10-13-56-5)42-36(48)45-35(55)30-28(38)21(4)47-51(30)7-2/h8-9,15-19,34,54H,6-7,10-14,38H2,1-5H3,(H2,39,52)(H2,40,53)(H,43,44)(H,42,45,55)/b9-8+.

What are the key properties of 3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-methoxypropoxy)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 782.87 g/mol, XLogP of 2.64, 18 rotatable bonds, 6 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-methoxypropoxy)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 176944484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).