4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C24H17ClFN3O3 — CID 73295765

IUPAC4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1
InChIInChI=1S/C24H17ClFN3O3/c25-17-7-2-6-15(13-4-1-5-13)20(17)23(30)29-19-8-3-11-27-22(19)21(28-29)16-10-9-14(24(31)32)12-18(16)26/h2-3,6-13H,1,4-5H2,(H,31,32)
InChIKeyCKFNTMBCGYATAC-UHFFFAOYSA-N
MW449.87 g/mol
LogP5.55
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73295765) has the molecular formula C24H17ClFN3O3 and a molecular weight of 449.87 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73295765
Molecular FormulaC24H17ClFN3O3
Molecular Weight449.87 g/mol
Exact Mass449.09
IUPAC Name4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1
InChIInChI=1S/C24H17ClFN3O3/c25-17-7-2-6-15(13-4-1-5-13)20(17)23(30)29-19-8-3-11-27-22(19)21(28-29)16-10-9-14(24(31)32)12-18(16)26/h2-3,6-13H,1,4-5H2,(H,31,32)
InChIKeyCKFNTMBCGYATAC-UHFFFAOYSA-N
XLogP5.55
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.87
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73295765) is 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is CKFNTMBCGYATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3/c25-17-7-2-6-15(13-4-1-5-13)20(17)23(30)29-19-8-3-11-27-22(19)21(28-29)16-10-9-14(24(31)32)12-18(16)26/h2-3,6-13H,1,4-5H2,(H,31,32).
What are the key properties of 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 449.87 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).