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

C21H12F5N3O2 — CID 73294696

IUPAC3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(F)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIInChI=1S/C21H12F5N3O2/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)
InChIKeyZVOMDSUOZWCCOV-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.14
Rot. Bonds4

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

3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (PubChem CID 73294696) has the molecular formula C21H12F5N3O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
PubChem CID73294696
Molecular FormulaC21H12F5N3O2
Molecular Weight433.34 g/mol
Exact Mass433.08
IUPAC Name3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(F)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIInChI=1S/C21H12F5N3O2/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)
InChIKeyZVOMDSUOZWCCOV-UHFFFAOYSA-N
XLogP5.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (CID 73294696) is 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(F)cccc3C(F)(F)F)c3cccnc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is ZVOMDSUOZWCCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N3O2/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 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 433.34 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 73294696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).