4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid

C25H19F2NO5 — CID 58346998

IUPAC4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19F2NO5/c1-14-2-8-18(28-22(14)15-3-5-16(6-4-15)23(30)31)13-21(29)24(10-11-24)17-7-9-19-20(12-17)33-25(26,27)32-19/h2-9,12H,10-11,13H2,1H3,(H,30,31)
InChIKeyJNOATFCQMAFLGY-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.92
Rot. Bonds6

About 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid (PubChem CID 58346998) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 g/mol. Its IUPAC name is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid
PubChem CID58346998
Molecular FormulaC25H19F2NO5
Molecular Weight451.43 g/mol
Exact Mass451.12
IUPAC Name4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19F2NO5/c1-14-2-8-18(28-22(14)15-3-5-16(6-4-15)23(30)31)13-21(29)24(10-11-24)17-7-9-19-20(12-17)33-25(26,27)32-19/h2-9,12H,10-11,13H2,1H3,(H,30,31)
InChIKeyJNOATFCQMAFLGY-UHFFFAOYSA-N
XLogP4.92
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid (CID 58346998) is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid?
The InChIKey is JNOATFCQMAFLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5/c1-14-2-8-18(28-22(14)15-3-5-16(6-4-15)23(30)31)13-21(29)24(10-11-24)17-7-9-19-20(12-17)33-25(26,27)32-19/h2-9,12H,10-11,13H2,1H3,(H,30,31).
What are the key properties of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid?
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid has a molecular weight of 451.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58346998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).