4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C20H12BrF2N3O2 — CID 73296939

IUPAC4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(F)cccc3Br)c3cccnc23)c(F)c1
InChIInChI=1S/C20H12BrF2N3O2/c21-14-3-1-4-15(22)13(14)10-26-17-5-2-8-24-19(17)18(25-26)12-7-6-11(20(27)28)9-16(12)23/h1-9H,10H2,(H,27,28)
InChIKeyVXCPJCUOCADWBI-UHFFFAOYSA-N
MW444.24 g/mol
LogP4.89
Rot. Bonds4

About 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73296939) has the molecular formula C20H12BrF2N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73296939
Molecular FormulaC20H12BrF2N3O2
Molecular Weight444.24 g/mol
Exact Mass443.01
IUPAC Name4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(F)cccc3Br)c3cccnc23)c(F)c1
InChIInChI=1S/C20H12BrF2N3O2/c21-14-3-1-4-15(22)13(14)10-26-17-5-2-8-24-19(17)18(25-26)12-7-6-11(20(27)28)9-16(12)23/h1-9H,10H2,(H,27,28)
InChIKeyVXCPJCUOCADWBI-UHFFFAOYSA-N
XLogP4.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73296939) is 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(F)cccc3Br)c3cccnc23)c(F)c1.
What is the InChIKey of 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is VXCPJCUOCADWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF2N3O2/c21-14-3-1-4-15(22)13(14)10-26-17-5-2-8-24-19(17)18(25-26)12-7-6-11(20(27)28)9-16(12)23/h1-9H,10H2,(H,27,28).
What are the key properties of 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 444.24 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromo-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).