4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid

C22H18ClF4N3O2 — CID 122454718

IUPAC4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESCN(c1nn(-c2ccc(C(=O)O)cc2F)c2c1CCCC2)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C22H18ClF4N3O2/c1-29(19-14(22(25,26)27)6-4-7-15(19)23)20-13-5-2-3-8-17(13)30(28-20)18-10-9-12(21(31)32)11-16(18)24/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,31,32)
InChIKeyCSTIAMXNCZNNDM-UHFFFAOYSA-N
MW467.85 g/mol
LogP6.03
Rot. Bonds4

About 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid

4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (PubChem CID 122454718) has the molecular formula C22H18ClF4N3O2 and a molecular weight of 467.85 g/mol. Its IUPAC name is 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
PubChem CID122454718
Molecular FormulaC22H18ClF4N3O2
Molecular Weight467.85 g/mol
Exact Mass467.10
IUPAC Name4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESCN(c1nn(-c2ccc(C(=O)O)cc2F)c2c1CCCC2)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C22H18ClF4N3O2/c1-29(19-14(22(25,26)27)6-4-7-15(19)23)20-13-5-2-3-8-17(13)30(28-20)18-10-9-12(21(31)32)11-16(18)24/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,31,32)
InChIKeyCSTIAMXNCZNNDM-UHFFFAOYSA-N
XLogP6.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,6-Dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
CID 134142378
4-[3-(2,6-Dichloroanilino)indazol-1-yl]benzoic acid
CID 134146033
4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
CID 134153013
3-Chloro-4-{3-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-3-cyclohexyl-ureido}-benzoic acid
CID 45110886
4-[[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 70816588
4-[3-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
CID 122454611
4-[3-[[3-Chloro-5-(trifluoromethyl)pyridin-4-yl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
CID 122454762
4-[3-[2-Chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
CID 122454842
5-Chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid
CID 135357121
4-[3-[[2-Chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
CID 154490986
4-{3-Benzyl-3-[2-(4-chloro-phenyl)-2H-indazol-3-yl]-ureido}-3-chloro-benzoic acid
CID 45110745
4-{3-Butyl-3-[2-(4-chloro-phenyl)-2H-indazol-3-yl]-ureido}-3-chloro-benzoic acid
CID 45110747

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (CID 122454718) is 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is CN(c1nn(-c2ccc(C(=O)O)cc2F)c2c1CCCC2)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is CSTIAMXNCZNNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O2/c1-29(19-14(22(25,26)27)6-4-7-15(19)23)20-13-5-2-3-8-17(13)30(28-20)18-10-9-12(21(31)32)11-16(18)24/h4,6-7,9-11H,2-3,5,8H2,1H3,(H,31,32).
What are the key properties of 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 467.85 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).