5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine

C40H42ClF4N3O4S2 — CID 157079703

IUPAC5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine
SMILESCF.CF.CF.CF.CS(=O)(=O)c1ccc(-c2cccnc2-c2ccccc2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C18H15ClN2O2S.C18H15NO2S.4CH3F/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-22(20,21)16-11-9-14(10-12-16)17-8-5-13-19-18(17)15-6-3-2-4-7-15;4*1-2/h3-11H,1-2H3;2-13H,1H3;4*1H3
InChIKeyADJTYFGZKPGCMM-UHFFFAOYSA-N
MW804.37 g/mol
LogP10.34
Rot. Bonds6

About 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine

5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine (PubChem CID 157079703) has the molecular formula C40H42ClF4N3O4S2 and a molecular weight of 804.37 g/mol. Its IUPAC name is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine.

Molecular Properties

Compound Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine
PubChem CID157079703
Molecular FormulaC40H42ClF4N3O4S2
Molecular Weight804.37 g/mol
Exact Mass803.22
IUPAC Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine
SMILESCF.CF.CF.CF.CS(=O)(=O)c1ccc(-c2cccnc2-c2ccccc2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C18H15ClN2O2S.C18H15NO2S.4CH3F/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-22(20,21)16-11-9-14(10-12-16)17-8-5-13-19-18(17)15-6-3-2-4-7-15;4*1-2/h3-11H,1-2H3;2-13H,1H3;4*1H3
InChIKeyADJTYFGZKPGCMM-UHFFFAOYSA-N
XLogP10.34
TPSA106.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.37
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine 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 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine?
The IUPAC name of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine (CID 157079703) is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine.
What is the SMILES notation for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine?
The canonical SMILES for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine is CF.CF.CF.CF.CS(=O)(=O)c1ccc(-c2cccnc2-c2ccccc2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine?
The InChIKey is ADJTYFGZKPGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S.C18H15NO2S.4CH3F/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-22(20,21)16-11-9-14(10-12-16)17-8-5-13-19-18(17)15-6-3-2-4-7-15;4*1-2/h3-11H,1-2H3;2-13H,1H3;4*1H3.
What are the key properties of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine?
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine has a molecular weight of 804.37 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;fluoromethane;3-(4-methylsulfonylphenyl)-2-phenylpyridine is sourced from PubChem (CID 157079703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).