4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

C23H14ClF5N2O2 — CID 73296944

IUPAC4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESC[C@H](c1c(Cl)cccc1C(F)(F)F)n1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C23H14ClF5N2O2/c1-11(19-14(23(27,28)29)4-2-5-15(19)24)31-18-7-3-6-16(25)20(18)21(30-31)13-9-8-12(22(32)33)10-17(13)26/h2-11H,1H3,(H,32,33)/t11-/m1/s1
InChIKeyDVHGXCCMQJBABK-LLVKDONJSA-N
MW480.82 g/mol
LogP6.96
Rot. Bonds4

About 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73296944) has the molecular formula C23H14ClF5N2O2 and a molecular weight of 480.82 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID73296944
Molecular FormulaC23H14ClF5N2O2
Molecular Weight480.82 g/mol
Exact Mass480.07
IUPAC Name4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESC[C@H](c1c(Cl)cccc1C(F)(F)F)n1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C23H14ClF5N2O2/c1-11(19-14(23(27,28)29)4-2-5-15(19)24)31-18-7-3-6-16(25)20(18)21(30-31)13-9-8-12(22(32)33)10-17(13)26/h2-11H,1H3,(H,32,33)/t11-/m1/s1
InChIKeyDVHGXCCMQJBABK-LLVKDONJSA-N
XLogP6.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (CID 73296944) is 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is C[C@H](c1c(Cl)cccc1C(F)(F)F)n1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21.
What is the InChIKey of 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is DVHGXCCMQJBABK-LLVKDONJSA-N. The full InChI is InChI=1S/C23H14ClF5N2O2/c1-11(19-14(23(27,28)29)4-2-5-15(19)24)31-18-7-3-6-16(25)20(18)21(30-31)13-9-8-12(22(32)33)10-17(13)26/h2-11H,1H3,(H,32,33)/t11-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 480.82 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]ethyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).