2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

C40H47N15O5 — CID 176944595

About 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944595) has the molecular formula C40H47N15O5 and a molecular weight of 817.92 g/mol. Its IUPAC name is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944595
• Molecular Formula: C40H47N15O5
• Molecular Weight: 817.92 g/mol
• Exact Mass: 817.39
• IUPAC Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CC4CCC(C3)O4)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C40H47N15O5/c1-5-54-30(13-21(3)49-54)37(58)47-39-45-28-15-23(34(42)56)14-25(18-51-19-26-9-10-27(20-51)60-26)32(28)52(39)11-7-8-12-53-36-29(16-24(17-44-36)35(43)57)46-40(53)48-38(59)33-31(41)22(4)50-55(33)6-2/h7-8,13-17,26-27H,5-6,9-12,18-20,41H2,1-4H3,(H2,42,56)(H2,43,57)(H,45,47,58)(H,46,48,59)/b8-7+
• InChIKey: RZMKSRFMLYXIAI-BQYQJAHWSA-N
• XLogP: 2.73
• TPSA: 267.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.92
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
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 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944595) is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CC4CCC(C3)O4)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21.

What is the InChIKey of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is RZMKSRFMLYXIAI-BQYQJAHWSA-N. The full InChI is InChI=1S/C40H47N15O5/c1-5-54-30(13-21(3)49-54)37(58)47-39-45-28-15-23(34(42)56)14-25(18-51-19-26-9-10-27(20-51)60-26)32(28)52(39)11-7-8-12-53-36-29(16-24(17-44-36)35(43)57)46-40(53)48-38(59)33-31(41)22(4)50-55(33)6-2/h7-8,13-17,26-27H,5-6,9-12,18-20,41H2,1-4H3,(H2,42,56)(H2,43,57)(H,45,47,58)(H,46,48,59)/b8-7+.

What are the key properties of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 817.92 g/mol, XLogP of 2.73, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).