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

C39H44F3N15O5 — CID 176944481

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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944481) has the molecular formula C39H44F3N15O5 and a molecular weight of 859.87 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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944481
• Molecular Formula: C39H44F3N15O5
• Molecular Weight: 859.87 g/mol
• Exact Mass: 859.36
• 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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CCOC(C(F)(F)F)C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C39H44F3N15O5/c1-5-56-27(13-20(3)51-56)35(60)49-37-47-25-15-22(32(44)58)14-24(18-53-11-12-62-28(19-53)39(40,41)42)30(25)54(37)9-7-8-10-55-34-26(16-23(17-46-34)33(45)59)48-38(55)50-36(61)31-29(43)21(4)52-57(31)6-2/h7-8,13-17,28H,5-6,9-12,18-19,43H2,1-4H3,(H2,44,58)(H2,45,59)(H,47,49,60)(H,48,50,61)/b8-7+
• InChIKey: OKPOBYATKMJASI-BQYQJAHWSA-N
• XLogP: 3.13
• TPSA: 267.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.87
LogP ≤ 5	3.13
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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944481) 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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CCOC(C(F)(F)F)C3)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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is OKPOBYATKMJASI-BQYQJAHWSA-N. The full InChI is InChI=1S/C39H44F3N15O5/c1-5-56-27(13-20(3)51-56)35(60)49-37-47-25-15-22(32(44)58)14-24(18-53-11-12-62-28(19-53)39(40,41)42)30(25)54(37)9-7-8-10-55-34-26(16-23(17-46-34)33(45)59)48-38(55)50-36(61)31-29(43)21(4)52-57(31)6-2/h7-8,13-17,28H,5-6,9-12,18-19,43H2,1-4H3,(H2,44,58)(H2,45,59)(H,47,49,60)(H,48,50,61)/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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 859.87 g/mol, XLogP of 3.13, 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-[[2-(trifluoromethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).