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

C38H41F4N15O5 — CID 176944555

IUPAC2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CC(F)(F)OC(F)(F)C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
InChIInChI=1S/C38H41F4N15O5/c1-5-56-26(11-19(3)51-56)33(60)49-35-47-24-13-21(30(44)58)12-23(16-53-17-37(39,40)62-38(41,42)18-53)28(24)54(35)9-7-8-10-55-32-25(14-22(15-46-32)31(45)59)48-36(55)50-34(61)29-27(43)20(4)52-57(29)6-2/h7-8,11-15H,5-6,9-10,16-18,43H2,1-4H3,(H2,44,58)(H2,45,59)(H,47,49,60)(H,48,50,61)/b8-7+
InChIKeyWQHNXQZQTHYHGP-BQYQJAHWSA-N
MW863.84 g/mol
LogP3.39
Rot. Bonds14

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-[(2,2,6,6-tetrafluoromorpholin-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-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944555) has the molecular formula C38H41F4N15O5 and a molecular weight of 863.84 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-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID176944555
Molecular FormulaC38H41F4N15O5
Molecular Weight863.84 g/mol
Exact Mass863.34
IUPAC Name2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CC(F)(F)OC(F)(F)C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
InChIInChI=1S/C38H41F4N15O5/c1-5-56-26(11-19(3)51-56)33(60)49-35-47-24-13-21(30(44)58)12-23(16-53-17-37(39,40)62-38(41,42)18-53)28(24)54(35)9-7-8-10-55-32-25(14-22(15-46-32)31(45)59)48-36(55)50-34(61)29-27(43)20(4)52-57(29)6-2/h7-8,11-15H,5-6,9-10,16-18,43H2,1-4H3,(H2,44,58)(H2,45,59)(H,47,49,60)(H,48,50,61)/b8-7+
InChIKeyWQHNXQZQTHYHGP-BQYQJAHWSA-N
XLogP3.39
TPSA267.04 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.84
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2,2,6,6-tetrafluoromorpholin-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-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944555) 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-[(2,2,6,6-tetrafluoromorpholin-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-[(2,2,6,6-tetrafluoromorpholin-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-[(2,2,6,6-tetrafluoromorpholin-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(CN3CC(F)(F)OC(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-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is WQHNXQZQTHYHGP-BQYQJAHWSA-N. The full InChI is InChI=1S/C38H41F4N15O5/c1-5-56-26(11-19(3)51-56)33(60)49-35-47-24-13-21(30(44)58)12-23(16-53-17-37(39,40)62-38(41,42)18-53)28(24)54(35)9-7-8-10-55-32-25(14-22(15-46-32)31(45)59)48-36(55)50-34(61)29-27(43)20(4)52-57(29)6-2/h7-8,11-15H,5-6,9-10,16-18,43H2,1-4H3,(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-[(2,2,6,6-tetrafluoromorpholin-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-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 863.84 g/mol, XLogP of 3.39, 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-[(2,2,6,6-tetrafluoromorpholin-4-yl)methyl]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).