6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid

C22H14F3N3O3 — CID 68621517

IUPAC6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)15-5-1-4-14(9-15)20(29)26-16-6-2-3-12(10-16)13-7-8-17-18(11-13)27-28-19(17)21(30)31/h1-11H,(H,26,29)(H,27,28)(H,30,31)
InChIKeyBISNSBCQSQWLPW-UHFFFAOYSA-N
MW425.37 g/mol
LogP5.20
Rot. Bonds4

About 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid

6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (PubChem CID 68621517) has the molecular formula C22H14F3N3O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
PubChem CID68621517
Molecular FormulaC22H14F3N3O3
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)15-5-1-4-14(9-15)20(29)26-16-6-2-3-12(10-16)13-7-8-17-18(11-13)27-28-19(17)21(30)31/h1-11H,(H,26,29)(H,27,28)(H,30,31)
InChIKeyBISNSBCQSQWLPW-UHFFFAOYSA-N
XLogP5.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (CID 68621517) is 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is O=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The InChIKey is BISNSBCQSQWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3/c23-22(24,25)15-5-1-4-14(9-15)20(29)26-16-6-2-3-12(10-16)13-7-8-17-18(11-13)27-28-19(17)21(30)31/h1-11H,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid has a molecular weight of 425.37 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 68621517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).