6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile

C29H29ClFN3O4S — CID 163917705

IUPAC6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(C#N)cc4CCS(C)(=O)=O)CC3)c2O1
InChIInChI=1S/C29H29ClFN3O4S/c1-29(24-7-6-22(30)15-25(24)31)37-27-5-3-4-23(28(27)38-29)20-8-11-34(12-9-20)18-26-21(10-13-39(2,35)36)14-19(16-32)17-33-26/h3-7,14-15,17,20H,8-13,18H2,1-2H3
InChIKeyQXRKTTIGGHKHSG-UHFFFAOYSA-N
MW570.09 g/mol
LogP5.36
Rot. Bonds7

About 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile

6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile (PubChem CID 163917705) has the molecular formula C29H29ClFN3O4S and a molecular weight of 570.09 g/mol. Its IUPAC name is 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile
PubChem CID163917705
Molecular FormulaC29H29ClFN3O4S
Molecular Weight570.09 g/mol
Exact Mass569.16
IUPAC Name6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(C#N)cc4CCS(C)(=O)=O)CC3)c2O1
InChIInChI=1S/C29H29ClFN3O4S/c1-29(24-7-6-22(30)15-25(24)31)37-27-5-3-4-23(28(27)38-29)20-8-11-34(12-9-20)18-26-21(10-13-39(2,35)36)14-19(16-32)17-33-26/h3-7,14-15,17,20H,8-13,18H2,1-2H3
InChIKeyQXRKTTIGGHKHSG-UHFFFAOYSA-N
XLogP5.36
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile 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 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile (CID 163917705) is 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(C#N)cc4CCS(C)(=O)=O)CC3)c2O1.
What is the InChIKey of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile?
The InChIKey is QXRKTTIGGHKHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O4S/c1-29(24-7-6-22(30)15-25(24)31)37-27-5-3-4-23(28(27)38-29)20-8-11-34(12-9-20)18-26-21(10-13-39(2,35)36)14-19(16-32)17-33-26/h3-7,14-15,17,20H,8-13,18H2,1-2H3.
What are the key properties of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile?
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile has a molecular weight of 570.09 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methylsulfonylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 163917705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).