2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid

C32H25FN4O4 — CID 67775681

IUPAC2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1c2cc(C3CC3)c(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)cc2nn1-c1ccc(F)cc1
InChIInChI=1S/C32H25FN4O4/c1-34-31(39)29-27-16-25(18-9-10-18)26(17-28(27)36-37(29)22-13-11-20(33)12-14-22)19-5-4-6-21(15-19)35-30(38)23-7-2-3-8-24(23)32(40)41/h2-8,11-18H,9-10H2,1H3,(H,34,39)(H,35,38)(H,40,41)
InChIKeyRGKWGNNWRAJQKW-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.02
Rot. Bonds7

About 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid

2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 67775681) has the molecular formula C32H25FN4O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid
PubChem CID67775681
Molecular FormulaC32H25FN4O4
Molecular Weight548.57 g/mol
Exact Mass548.19
IUPAC Name2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1c2cc(C3CC3)c(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)cc2nn1-c1ccc(F)cc1
InChIInChI=1S/C32H25FN4O4/c1-34-31(39)29-27-16-25(18-9-10-18)26(17-28(27)36-37(29)22-13-11-20(33)12-14-22)19-5-4-6-21(15-19)35-30(38)23-7-2-3-8-24(23)32(40)41/h2-8,11-18H,9-10H2,1H3,(H,34,39)(H,35,38)(H,40,41)
InChIKeyRGKWGNNWRAJQKW-UHFFFAOYSA-N
XLogP6.02
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310609
4-[({5-[2-(4-Fluoro-3-methyl-phenyl)-1H-indol-5-yl]-1-methyl-1H-pyrazole-3-carbonyl}-amino)-methyl]-benzoic acid
CID 45377279
3-Acetyl-1-(2-{(1R,3S,5R)-3-[(1R,2S)-2-(2-fluoro-phenyl)-cyclopropylcarbamoyl]-2-aza-bicyclo[3.1.0]hex-2-yl}-2-oxo-ethyl)-1H-indazole-6-carboxylic acid
CID 72943943
US20230271931, Example 165
CID 150369865
3-[[3-[5-[4-(Trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid
CID 90671793
3-({[1-(4-Fluoro-phenyl)-1H-indazole-4-carbonyl]-amino}-methyl)-benzoic acid
CID 58138764
US9765056, Example 133
CID 121363030
3-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172438908
4-[1-[[2-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 172439206
4-[[[2-[(3,4-Difluorophenyl)methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172440250
3-[[2-[(3-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172442059
4-[[[1-[[3-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172445147

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid (CID 67775681) is 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid is CNC(=O)c1c2cc(C3CC3)c(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)cc2nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is RGKWGNNWRAJQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O4/c1-34-31(39)29-27-16-25(18-9-10-18)26(17-28(27)36-37(29)22-13-11-20(33)12-14-22)19-5-4-6-21(15-19)35-30(38)23-7-2-3-8-24(23)32(40)41/h2-8,11-18H,9-10H2,1H3,(H,34,39)(H,35,38)(H,40,41).
What are the key properties of 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 548.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 67775681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).