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

C21H12ClF4N3O2 — CID 73295030

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIInChI=1S/C21H12ClF4N3O2/c22-15-4-1-3-14(21(24,25)26)13(15)10-29-17-5-2-8-27-19(17)18(28-29)12-7-6-11(20(30)31)9-16(12)23/h1-9H,10H2,(H,30,31)
InChIKeyGKBHCRMCWLYHNU-UHFFFAOYSA-N
MW449.79 g/mol
LogP5.66
Rot. Bonds4

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

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73295030) has the molecular formula C21H12ClF4N3O2 and a molecular weight of 449.79 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73295030
Molecular FormulaC21H12ClF4N3O2
Molecular Weight449.79 g/mol
Exact Mass449.06
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIInChI=1S/C21H12ClF4N3O2/c22-15-4-1-3-14(21(24,25)26)13(15)10-29-17-5-2-8-27-19(17)18(28-29)12-7-6-11(20(30)31)9-16(12)23/h1-9H,10H2,(H,30,31)
InChIKeyGKBHCRMCWLYHNU-UHFFFAOYSA-N
XLogP5.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.79
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73295030) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is GKBHCRMCWLYHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N3O2/c22-15-4-1-3-14(21(24,25)26)13(15)10-29-17-5-2-8-27-19(17)18(28-29)12-7-6-11(20(30)31)9-16(12)23/h1-9H,10H2,(H,30,31).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 449.79 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).