4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid

C24H16ClF2N3O3 — CID 73296403

IUPAC4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1
InChIInChI=1S/C24H16ClF2N3O3/c25-15-7-2-6-14(12-4-1-5-12)19(15)23(31)30-18-8-3-9-28-21(18)22(29-30)20-16(26)10-13(24(32)33)11-17(20)27/h2-3,6-12H,1,4-5H2,(H,32,33)
InChIKeyBCDKQBWCSBECKY-UHFFFAOYSA-N
MW467.86 g/mol
LogP5.68
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid

4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid (PubChem CID 73296403) has the molecular formula C24H16ClF2N3O3 and a molecular weight of 467.86 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid
PubChem CID73296403
Molecular FormulaC24H16ClF2N3O3
Molecular Weight467.86 g/mol
Exact Mass467.08
IUPAC Name4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1
InChIInChI=1S/C24H16ClF2N3O3/c25-15-7-2-6-14(12-4-1-5-12)19(15)23(31)30-18-8-3-9-28-21(18)22(29-30)20-16(26)10-13(24(32)33)11-17(20)27/h2-3,6-12H,1,4-5H2,(H,32,33)
InChIKeyBCDKQBWCSBECKY-UHFFFAOYSA-N
XLogP5.68
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.86
LogP ≤ 55.68
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]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid (CID 73296403) is 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(-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]-3,5-difluorobenzoic acid?
The InChIKey is BCDKQBWCSBECKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N3O3/c25-15-7-2-6-14(12-4-1-5-12)19(15)23(31)30-18-8-3-9-28-21(18)22(29-30)20-16(26)10-13(24(32)33)11-17(20)27/h2-3,6-12H,1,4-5H2,(H,32,33).
What are the key properties of 4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid?
4-[1-(2-chloro-6-cyclobutylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3,5-difluorobenzoic acid has a molecular weight of 467.86 g/mol, XLogP of 5.68, 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]-3,5-difluorobenzoic acid is sourced from PubChem (CID 73296403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).