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

C28H19ClF4N4O4 — CID 73296401

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)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)N(C4CC4)C4CC4)cnc23)c(F)c1
InChIInChI=1S/C28H19ClF4N4O4/c29-19-3-1-2-18(28(31,32)33)22(19)26(39)37-21-11-14(25(38)36(15-5-6-15)16-7-8-16)12-34-24(21)23(35-37)17-9-4-13(27(40)41)10-20(17)30/h1-4,9-12,15-16H,5-8H2,(H,40,41)
InChIKeyGFNVDMAOAOGBJS-UHFFFAOYSA-N
MW586.93 g/mol
LogP6.06
Rot. Bonds6

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73296401) has the molecular formula C28H19ClF4N4O4 and a molecular weight of 586.93 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73296401
Molecular FormulaC28H19ClF4N4O4
Molecular Weight586.93 g/mol
Exact Mass586.10
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)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)N(C4CC4)C4CC4)cnc23)c(F)c1
InChIInChI=1S/C28H19ClF4N4O4/c29-19-3-1-2-18(28(31,32)33)22(19)26(39)37-21-11-14(25(38)36(15-5-6-15)16-7-8-16)12-34-24(21)23(35-37)17-9-4-13(27(40)41)10-20(17)30/h1-4,9-12,15-16H,5-8H2,(H,40,41)
InChIKeyGFNVDMAOAOGBJS-UHFFFAOYSA-N
XLogP6.06
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.93
LogP ≤ 56.06
H-Bond Donors ≤ 51
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
1-[(2-Chloro-6-methylphenyl)methyl]-3-ethylpyrazolo[4,3-b]pyridine-6-carboxylic acid
CID 68184015
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
CID 72943564
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-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73296401) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)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)N(C4CC4)C4CC4)cnc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is GFNVDMAOAOGBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF4N4O4/c29-19-3-1-2-18(28(31,32)33)22(19)26(39)37-21-11-14(25(38)36(15-5-6-15)16-7-8-16)12-34-24(21)23(35-37)17-9-4-13(27(40)41)10-20(17)30/h1-4,9-12,15-16H,5-8H2,(H,40,41).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 586.93 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 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-(dicyclopropylcarbamoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).