4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid

C21H9ClF5N3O3 — CID 88920221

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1F
InChIInChI=1S/C21H9ClF5N3O3/c22-12-4-1-3-11(21(25,26)27)16(12)19(31)30-15-5-2-6-28-18(15)17(29-30)9-7-14(24)10(20(32)33)8-13(9)23/h1-8H,(H,32,33)
InChIKeyYJDPXBDZLYLJMM-UHFFFAOYSA-N
MW481.76 g/mol
LogP5.44
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid (PubChem CID 88920221) has the molecular formula C21H9ClF5N3O3 and a molecular weight of 481.76 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid
PubChem CID88920221
Molecular FormulaC21H9ClF5N3O3
Molecular Weight481.76 g/mol
Exact Mass481.03
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1F
InChIInChI=1S/C21H9ClF5N3O3/c22-12-4-1-3-11(21(25,26)27)16(12)19(31)30-15-5-2-6-28-18(15)17(29-30)9-7-14(24)10(20(32)33)8-13(9)23/h1-8H,(H,32,33)
InChIKeyYJDPXBDZLYLJMM-UHFFFAOYSA-N
XLogP5.44
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid
CID 88920186
[2-chloro-6-(trifluoromethyl)phenyl]-[3-(3-fluorophenyl)pyrazolo[4,3-b]pyridin-1-yl]methanone
CID 141356032
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-d]pyrimidin-3-yl]-3-fluorobenzoic acid
CID 155538306
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 88920218
4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296833
4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296100
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
CID 73295762
2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 172800029
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466144
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid
CID 90039656
[2-chloro-6-(trifluoromethyl)phenyl]-[4-fluoro-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methanone
CID 141356037
4-[6-(carboxymethylamino)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
CID 118288251

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid (CID 88920221) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid is O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1F.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid?
The InChIKey is YJDPXBDZLYLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9ClF5N3O3/c22-12-4-1-3-11(21(25,26)27)16(12)19(31)30-15-5-2-6-28-18(15)17(29-30)9-7-14(24)10(20(32)33)8-13(9)23/h1-8H,(H,32,33).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid has a molecular weight of 481.76 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2,5-difluorobenzoic acid is sourced from PubChem (CID 88920221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).