3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide

C26H22F2N2O6S — CID 58347014

IUPAC3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C26H22F2N2O6S/c1-15-6-8-19(29-23(15)16-4-3-5-17(12-16)24(32)30-37(2,33)34)14-22(31)25(10-11-25)18-7-9-20-21(13-18)36-26(27,28)35-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,30,32)
InChIKeyJKWAYHHVJUBNAB-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.91
Rot. Bonds7

About 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide (PubChem CID 58347014) has the molecular formula C26H22F2N2O6S and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide
PubChem CID58347014
Molecular FormulaC26H22F2N2O6S
Molecular Weight528.53 g/mol
Exact Mass528.12
IUPAC Name3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C26H22F2N2O6S/c1-15-6-8-19(29-23(15)16-4-3-5-17(12-16)24(32)30-37(2,33)34)14-22(31)25(10-11-25)18-7-9-20-21(13-18)36-26(27,28)35-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,30,32)
InChIKeyJKWAYHHVJUBNAB-UHFFFAOYSA-N
XLogP3.91
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide 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 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide?
The IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide (CID 58347014) is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NS(C)(=O)=O)c1.
What is the InChIKey of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide?
The InChIKey is JKWAYHHVJUBNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O6S/c1-15-6-8-19(29-23(15)16-4-3-5-17(12-16)24(32)30-37(2,33)34)14-22(31)25(10-11-25)18-7-9-20-21(13-18)36-26(27,28)35-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,30,32).
What are the key properties of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide?
3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide has a molecular weight of 528.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 58347014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).