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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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).