4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid

C23H16F5N3O4 — CID 29090740

IUPAC4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)ccc1OC(F)F
InChIInChI=1S/C23H16F5N3O4/c1-11-19-15(23(26,27)28)10-16(13-5-8-17(35-22(24)25)18(9-13)34-2)29-20(19)31(30-11)14-6-3-12(4-7-14)21(32)33/h3-10,22H,1-2H3,(H,32,33)
InChIKeyMFEYGKPPURYLOZ-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.72
Rot. Bonds6

About 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid

4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 29090740) has the molecular formula C23H16F5N3O4 and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID29090740
Molecular FormulaC23H16F5N3O4
Molecular Weight493.39 g/mol
Exact Mass493.11
IUPAC Name4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)ccc1OC(F)F
InChIInChI=1S/C23H16F5N3O4/c1-11-19-15(23(26,27)28)10-16(13-5-8-17(35-22(24)25)18(9-13)34-2)29-20(19)31(30-11)14-6-3-12(4-7-14)21(32)33/h3-10,22H,1-2H3,(H,32,33)
InChIKeyMFEYGKPPURYLOZ-UHFFFAOYSA-N
XLogP5.72
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 29090740) is 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is COc1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)ccc1OC(F)F.
What is the InChIKey of 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is MFEYGKPPURYLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N3O4/c1-11-19-15(23(26,27)28)10-16(13-5-8-17(35-22(24)25)18(9-13)34-2)29-20(19)31(30-11)14-6-3-12(4-7-14)21(32)33/h3-10,22H,1-2H3,(H,32,33).
What are the key properties of 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 493.39 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 29090740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).