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

C26H17ClF4N4O4 — CID 138403800

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCC4CC4)cnc23)c(F)c1
InChIInChI=1S/C26H17ClF4N4O4/c27-17-3-1-2-16(26(29,30)31)20(17)24(37)35-19-9-14(23(36)33-10-12-4-5-12)11-32-22(19)21(34-35)15-7-6-13(25(38)39)8-18(15)28/h1-3,6-9,11-12H,4-5,10H2,(H,33,36)(H,38,39)
InChIKeyLQXJLGVOQLFJTD-UHFFFAOYSA-N
MW560.89 g/mol
LogP5.44
Rot. Bonds6

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 138403800) has the molecular formula C26H17ClF4N4O4 and a molecular weight of 560.89 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID138403800
Molecular FormulaC26H17ClF4N4O4
Molecular Weight560.89 g/mol
Exact Mass560.09
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCC4CC4)cnc23)c(F)c1
InChIInChI=1S/C26H17ClF4N4O4/c27-17-3-1-2-16(26(29,30)31)20(17)24(37)35-19-9-14(23(36)33-10-12-4-5-12)11-32-22(19)21(34-35)15-7-6-13(25(38)39)8-18(15)28/h1-3,6-9,11-12H,4-5,10H2,(H,33,36)(H,38,39)
InChIKeyLQXJLGVOQLFJTD-UHFFFAOYSA-N
XLogP5.44
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 68279070
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 68279071
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293433
US10221142, Example 21Y
CID 122492554
US10221142, Example 21KK
CID 122492655
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
CID 155524825
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]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 155549055
2-Chloro-5-(N-methyl-3-(4-(methylcarbamoyl)phenyl)pyrazolo[1,5-a]pyridine-5-carboxamido)benzoic acid
CID 163255367
1-[(2-Chloro-6-methylphenyl)methyl]-3-ethylpyrazolo[4,3-b]pyridine-6-carboxylic acid
CID 68184015
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 73293600
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid
CID 73293601

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 138403800) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCC4CC4)cnc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is LQXJLGVOQLFJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N4O4/c27-17-3-1-2-16(26(29,30)31)20(17)24(37)35-19-9-14(23(36)33-10-12-4-5-12)11-32-22(19)21(34-35)15-7-6-13(25(38)39)8-18(15)28/h1-3,6-9,11-12H,4-5,10H2,(H,33,36)(H,38,39).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 560.89 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylmethylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 138403800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).