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

C29H21FN4O4 — CID 69250027

IUPAC2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1c2ccc(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)cc2nn1-c1ccc(F)cc1
InChIInChI=1S/C29H21FN4O4/c1-31-28(36)26-24-14-9-18(16-25(24)33-34(26)21-12-10-19(30)11-13-21)17-5-4-6-20(15-17)32-27(35)22-7-2-3-8-23(22)29(37)38/h2-16H,1H3,(H,31,36)(H,32,35)(H,37,38)
InChIKeyNDXZZGVAPGPFMO-UHFFFAOYSA-N
MW508.51 g/mol
LogP5.14
Rot. Bonds6

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

2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 69250027) has the molecular formula C29H21FN4O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid
PubChem CID69250027
Molecular FormulaC29H21FN4O4
Molecular Weight508.51 g/mol
Exact Mass508.15
IUPAC Name2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1c2ccc(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)cc2nn1-c1ccc(F)cc1
InChIInChI=1S/C29H21FN4O4/c1-31-28(36)26-24-14-9-18(16-25(24)33-34(26)21-12-10-19(30)11-13-21)17-5-4-6-20(15-17)32-27(35)22-7-2-3-8-23(22)29(37)38/h2-16H,1H3,(H,31,36)(H,32,35)(H,37,38)
InChIKeyNDXZZGVAPGPFMO-UHFFFAOYSA-N
XLogP5.14
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
3-Carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylic acid
CID 130299602
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
US10196354, Example 1I
CID 73296837
US9765056, Example 133
CID 121363030
EP4 Antagonist 14
CID 171361355
3-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172438908

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid (CID 69250027) is 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid is CNC(=O)c1c2ccc(-c3cccc(NC(=O)c4ccccc4C(=O)O)c3)cc2nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is NDXZZGVAPGPFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O4/c1-31-28(36)26-24-14-9-18(16-25(24)33-34(26)21-12-10-19(30)11-13-21)17-5-4-6-20(15-17)32-27(35)22-7-2-3-8-23(22)29(37)38/h2-16H,1H3,(H,31,36)(H,32,35)(H,37,38).
What are the key properties of 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid?
2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 508.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)indazol-6-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 69250027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).