3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid

C16H12F3N3O2 — CID 130335349

IUPAC3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)11-5-13(12-8-21-22-14(12)6-11)20-7-9-2-1-3-10(4-9)15(23)24/h1-6,8,20H,7H2,(H,21,22)(H,23,24)
InChIKeyKHQKXBGEEIHQPK-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.89
Rot. Bonds4

About 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid

3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid (PubChem CID 130335349) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid
PubChem CID130335349
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)11-5-13(12-8-21-22-14(12)6-11)20-7-9-2-1-3-10(4-9)15(23)24/h1-6,8,20H,7H2,(H,21,22)(H,23,24)
InChIKeyKHQKXBGEEIHQPK-UHFFFAOYSA-N
XLogP3.89
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-(3H-benzo[e]indazol-7-yl)propanamido)benzoic acid
CID 11646179
2-fluoro-5-[5-(1H-indazol-5-ylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoic acid
CID 118875292
3-[(4-methylbenzoyl)amino]-5-(1H-pyrazol-5-yl)benzoic acid
CID 164611449
1-(4,4-Difluorocyclohexyl)indazole-5-carboxylic acid
CID 168275396
N-methyl-3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzamide
CID 130335347
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
4-[(1H-indazol-4-ylamino)methyl]benzoic acid
CID 65347537
3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid
CID 130335334
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid
CID 130335636
4-{N-[3-(4-Fluorophenyl)-1H-Indazol-5-Yl]Carbamoyl}Benzoic Acid
CID 22479855
4-{[3-(4-Fluorophenyl)-1H-Indazol-5-Yl]Carbonylamino}Benzoic Acid
CID 22479878

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid (CID 130335349) is 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1.
What is the InChIKey of 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid?
The InChIKey is KHQKXBGEEIHQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)11-5-13(12-8-21-22-14(12)6-11)20-7-9-2-1-3-10(4-9)15(23)24/h1-6,8,20H,7H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid?
3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid has a molecular weight of 335.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 130335349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).