2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide

C38H38N14O5 — CID 164626257

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21
InChIInChI=1S/C38H38N14O5/c1-6-51-27(14-20(3)47-51)35(54)44-37-42-25-16-22(34-40-19-41-46-34)17-29(56-5)30(25)49(37)11-8-9-12-50-31-26(18-24(33(39)53)23-10-13-57-32(23)31)43-38(50)45-36(55)28-15-21(4)48-52(28)7-2/h8-10,13-19H,6-7,11-12H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+
InChIKeyWFHZRCQCCFERKP-CMDGGOBGSA-N
MW770.81 g/mol
LogP4.84
Rot. Bonds13

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide (PubChem CID 164626257) has the molecular formula C38H38N14O5 and a molecular weight of 770.81 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide
PubChem CID164626257
Molecular FormulaC38H38N14O5
Molecular Weight770.81 g/mol
Exact Mass770.31
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21
InChIInChI=1S/C38H38N14O5/c1-6-51-27(14-20(3)47-51)35(54)44-37-42-25-16-22(34-40-19-41-46-34)17-29(56-5)30(25)49(37)11-8-9-12-50-31-26(18-24(33(39)53)23-10-13-57-32(23)31)43-38(50)45-36(55)28-15-21(4)48-52(28)7-2/h8-10,13-19H,6-7,11-12H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+
InChIKeyWFHZRCQCCFERKP-CMDGGOBGSA-N
XLogP4.84
TPSA236.51 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.81
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide (CID 164626257) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is WFHZRCQCCFERKP-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H38N14O5/c1-6-51-27(14-20(3)47-51)35(54)44-37-42-25-16-22(34-40-19-41-46-34)17-29(56-5)30(25)49(37)11-8-9-12-50-31-26(18-24(33(39)53)23-10-13-57-32(23)31)43-38(50)45-36(55)28-15-21(4)48-52(28)7-2/h8-10,13-19H,6-7,11-12H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+.
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 770.81 g/mol, XLogP of 4.84, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]furo[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 164626257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).