4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C22H14FN3O2S — CID 73294866

IUPAC4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cccc4ccsc34)c3cccnc23)c(F)c1
InChIInChI=1S/C22H14FN3O2S/c23-17-11-14(22(27)28)6-7-16(17)19-20-18(5-2-9-24-20)26(25-19)12-15-4-1-3-13-8-10-29-21(13)15/h1-11H,12H2,(H,27,28)
InChIKeyYLDCERSLUCUTDK-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.20
Rot. Bonds4

About 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73294866) has the molecular formula C22H14FN3O2S and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73294866
Molecular FormulaC22H14FN3O2S
Molecular Weight403.44 g/mol
Exact Mass403.08
IUPAC Name4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cccc4ccsc34)c3cccnc23)c(F)c1
InChIInChI=1S/C22H14FN3O2S/c23-17-11-14(22(27)28)6-7-16(17)19-20-18(5-2-9-24-20)26(25-19)12-15-4-1-3-13-8-10-29-21(13)15/h1-11H,12H2,(H,27,28)
InChIKeyYLDCERSLUCUTDK-UHFFFAOYSA-N
XLogP5.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US20230348450, Example 60
CID 162757031
3-Fluoro-4-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
CID 73294696
2-[[5-(1-Benzothiophen-3-yl)-1-(pyridin-2-ylmethyl)pyrazole-3-carbonyl]amino]benzoic acid
CID 178293470
3-Fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
CID 73294695
4-[1-[(2,6-Difluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73294697
3-[[4-[6-Fluoro-1-(2-thiophen-2-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 10139611
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-methylthiophene-2-carboxylate
CID 10225420
3-[[4-[6-Fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 17964352
3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid
CID 22978154
2-(2,3-Difluoro-4-methylphenyl)-4-(4-fluoropyrazolo[1,5-a]pyridine-2-carboxamido)thiophene-3-carboxylic acid
CID 51033466
4-(2-Fluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380315
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380316

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73294866) is 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(Cc3cccc4ccsc34)c3cccnc23)c(F)c1.
What is the InChIKey of 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is YLDCERSLUCUTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O2S/c23-17-11-14(22(27)28)6-7-16(17)19-20-18(5-2-9-24-20)26(25-19)12-15-4-1-3-13-8-10-29-21(13)15/h1-11H,12H2,(H,27,28).
What are the key properties of 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 403.44 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73294866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).