3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide

C43H33F6N6O3+ — CID 174159474

IUPAC3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-[n+]3[nH]cc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C43H32F6N6O3/c1-25-35(41(57)51-36-23-53(38-6-4-3-5-33(36)38)21-27-7-11-29(12-8-27)42(44,45)46)20-50-55(25)31-15-16-39-34(19-31)37(52-40(56)32-17-18-58-26(32)2)24-54(39)22-28-9-13-30(14-10-28)43(47,48)49/h3-20,23-24H,21-22H2,1-2H3,(H2,51,52,56,57)/p+1
InChIKeyGLXZFQJNWLFWGG-UHFFFAOYSA-O
MW795.76 g/mol
LogP10.05
Rot. Bonds9

About 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide

3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide (PubChem CID 174159474) has the molecular formula C43H33F6N6O3+ and a molecular weight of 795.76 g/mol. Its IUPAC name is 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide
PubChem CID174159474
Molecular FormulaC43H33F6N6O3+
Molecular Weight795.76 g/mol
Exact Mass795.25
IUPAC Name3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide
SMILESCc1occc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-[n+]3[nH]cc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12
InChIInChI=1S/C43H32F6N6O3/c1-25-35(41(57)51-36-23-53(38-6-4-3-5-33(36)38)21-27-7-11-29(12-8-27)42(44,45)46)20-50-55(25)31-15-16-39-34(19-31)37(52-40(56)32-17-18-58-26(32)2)24-54(39)22-28-9-13-30(14-10-28)43(47,48)49/h3-20,23-24H,21-22H2,1-2H3,(H2,51,52,56,57)/p+1
InChIKeyGLXZFQJNWLFWGG-UHFFFAOYSA-O
XLogP10.05
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.76
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-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 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
The IUPAC name of 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide (CID 174159474) is 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide.
What is the SMILES notation for 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
The canonical SMILES for 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide is Cc1occc1C(=O)Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-[n+]3[nH]cc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)c3C)cc12.
What is the InChIKey of 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
The InChIKey is GLXZFQJNWLFWGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H32F6N6O3/c1-25-35(41(57)51-36-23-53(38-6-4-3-5-33(36)38)21-27-7-11-29(12-8-27)42(44,45)46)20-50-55(25)31-15-16-39-34(19-31)37(52-40(56)32-17-18-58-26(32)2)24-54(39)22-28-9-13-30(14-10-28)43(47,48)49/h3-20,23-24H,21-22H2,1-2H3,(H2,51,52,56,57)/p+1.
What are the key properties of 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide?
3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide has a molecular weight of 795.76 g/mol, XLogP of 10.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[(2-methylfuran-3-carbonyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-1H-pyrazol-2-ium-4-carboxamide is sourced from PubChem (CID 174159474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).