4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid

C25H21ClFN3O2 — CID 166128261

IUPAC4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
SMILESCc1cc(Cl)cc(-n2cc3ncc(F)c(-c4ccc(C(=O)O)c(C5CCCC5)c4)c3n2)c1
InChIInChI=1S/C25H21ClFN3O2/c1-14-8-17(26)11-18(9-14)30-13-22-24(29-30)23(21(27)12-28-22)16-6-7-19(25(31)32)20(10-16)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H,31,32)
InChIKeyWTMNKFKCRXHMGA-UHFFFAOYSA-N
MW449.91 g/mol
LogP6.54
Rot. Bonds4

About 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid

4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid (PubChem CID 166128261) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
PubChem CID166128261
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
SMILESCc1cc(Cl)cc(-n2cc3ncc(F)c(-c4ccc(C(=O)O)c(C5CCCC5)c4)c3n2)c1
InChIInChI=1S/C25H21ClFN3O2/c1-14-8-17(26)11-18(9-14)30-13-22-24(29-30)23(21(27)12-28-22)16-6-7-19(25(31)32)20(10-16)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H,31,32)
InChIKeyWTMNKFKCRXHMGA-UHFFFAOYSA-N
XLogP6.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
The IUPAC name of 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid (CID 166128261) is 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid.
What is the SMILES notation for 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
The canonical SMILES for 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid is Cc1cc(Cl)cc(-n2cc3ncc(F)c(-c4ccc(C(=O)O)c(C5CCCC5)c4)c3n2)c1.
What is the InChIKey of 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
The InChIKey is WTMNKFKCRXHMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-14-8-17(26)11-18(9-14)30-13-22-24(29-30)23(21(27)12-28-22)16-6-7-19(25(31)32)20(10-16)15-4-2-3-5-15/h6-13,15H,2-5H2,1H3,(H,31,32).
What are the key properties of 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid has a molecular weight of 449.91 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid is sourced from PubChem (CID 166128261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).