3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid

C19H15ClF4N2O2 — CID 66887826

IUPAC3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C19H15ClF4N2O2/c1-10(18(27)28)6-16-14-5-3-12(19(22,23)24)7-17(14)26(25-16)9-11-2-4-13(20)8-15(11)21/h2-5,7-8,10H,6,9H2,1H3,(H,27,28)
InChIKeyXDUCWBDIUQBDGI-UHFFFAOYSA-N
MW414.79 g/mol
LogP5.16
Rot. Bonds5

About 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid

3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid (PubChem CID 66887826) has the molecular formula C19H15ClF4N2O2 and a molecular weight of 414.79 g/mol. Its IUPAC name is 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid
PubChem CID66887826
Molecular FormulaC19H15ClF4N2O2
Molecular Weight414.79 g/mol
Exact Mass414.08
IUPAC Name3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C19H15ClF4N2O2/c1-10(18(27)28)6-16-14-5-3-12(19(22,23)24)7-17(14)26(25-16)9-11-2-4-13(20)8-15(11)21/h2-5,7-8,10H,6,9H2,1H3,(H,27,28)
InChIKeyXDUCWBDIUQBDGI-UHFFFAOYSA-N
XLogP5.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.79
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid (CID 66887826) is 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid is CC(Cc1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)ccc12)C(=O)O.
What is the InChIKey of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid?
The InChIKey is XDUCWBDIUQBDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O2/c1-10(18(27)28)6-16-14-5-3-12(19(22,23)24)7-17(14)26(25-16)9-11-2-4-13(20)8-15(11)21/h2-5,7-8,10H,6,9H2,1H3,(H,27,28).
What are the key properties of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid?
3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid has a molecular weight of 414.79 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66887826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).