4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid

C30H19F3N4O3S — CID 176772961

IUPAC4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid
SMILESN#Cc1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(Sc4ccc(C(F)(F)F)cc4)n[nH]c3c2)c1
InChIInChI=1S/C30H19F3N4O3S/c31-30(32,33)22-8-10-23(11-9-22)41-28-26-24(27(38)35-16-17-4-6-19(7-5-17)29(39)40)13-21(14-25(26)36-37-28)20-3-1-2-18(12-20)15-34/h1-14H,16H2,(H,35,38)(H,36,37)(H,39,40)
InChIKeyCJTQUOUORNAXHR-UHFFFAOYSA-N
MW572.57 g/mol
LogP6.90
Rot. Bonds7

About 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772961) has the molecular formula C30H19F3N4O3S and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176772961
Molecular FormulaC30H19F3N4O3S
Molecular Weight572.57 g/mol
Exact Mass572.11
IUPAC Name4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid
SMILESN#Cc1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(Sc4ccc(C(F)(F)F)cc4)n[nH]c3c2)c1
InChIInChI=1S/C30H19F3N4O3S/c31-30(32,33)22-8-10-23(11-9-22)41-28-26-24(27(38)35-16-17-4-6-19(7-5-17)29(39)40)13-21(14-25(26)36-37-28)20-3-1-2-18(12-20)15-34/h1-14H,16H2,(H,35,38)(H,36,37)(H,39,40)
InChIKeyCJTQUOUORNAXHR-UHFFFAOYSA-N
XLogP6.90
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772424
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420163
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
5-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 71824448
N-[(3-cyanophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 134005289
N-[(4-cyanophenyl)methyl]-2-(3-methylsulfanylphenyl)benzamide
CID 144564242
4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772371
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 46535520
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid
CID 176773175

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid (CID 176772961) is 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid is N#Cc1cccc(-c2cc(C(=O)NCc3ccc(C(=O)O)cc3)c3c(Sc4ccc(C(F)(F)F)cc4)n[nH]c3c2)c1.
What is the InChIKey of 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CJTQUOUORNAXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N4O3S/c31-30(32,33)22-8-10-23(11-9-22)41-28-26-24(27(38)35-16-17-4-6-19(7-5-17)29(39)40)13-21(14-25(26)36-37-28)20-3-1-2-18(12-20)15-34/h1-14H,16H2,(H,35,38)(H,36,37)(H,39,40).
What are the key properties of 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 572.57 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).