2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid

C23H16F3N3O3 — CID 166176815

IUPAC2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)15-11-9-14(10-12-15)13-29-19-8-4-2-6-17(19)20(28-29)21(30)27-18-7-3-1-5-16(18)22(31)32/h1-12H,13H2,(H,27,30)(H,31,32)
InChIKeyYSYDGKGNFZTTDE-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.05
Rot. Bonds5

About 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid

2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid (PubChem CID 166176815) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid
PubChem CID166176815
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)15-11-9-14(10-12-15)13-29-19-8-4-2-6-17(19)20(28-29)21(30)27-18-7-3-1-5-16(18)22(31)32/h1-12H,13H2,(H,27,30)(H,31,32)
InChIKeyYSYDGKGNFZTTDE-UHFFFAOYSA-N
XLogP5.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
1-(4-Fluorobenzyl)-1H-indazole-3-carboxylic acid
CID 206430
2-(3-(1-phenyl-1H-pyrazol-3-yl)propanamido)benzoicacid
CID 46890163
4-[1-[[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino]ethyl]Benzoic acid
CID 155538389
2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 572920
4-[({5-[2-(4-Fluoro-3-methyl-phenyl)-1H-indol-5-yl]-1-methyl-1H-pyrazole-3-carbonyl}-amino)-methyl]-benzoic acid
CID 45377279
2-[5-Methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 53346038
2-[3-Methyl-5-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071659
4-[1-[(2-Cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73295205
US10435396, Example 54
CID 137377343
US20230271931, Example 165
CID 150369865

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid (CID 166176815) is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
The InChIKey is YSYDGKGNFZTTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c24-23(25,26)15-11-9-14(10-12-15)13-29-19-8-4-2-6-17(19)20(28-29)21(30)27-18-7-3-1-5-16(18)22(31)32/h1-12H,13H2,(H,27,30)(H,31,32).
What are the key properties of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid has a molecular weight of 439.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 166176815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).