3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine

C21H19ClF2N4O2S — CID 71200314

IUPAC3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine
SMILESCS(=O)(=O)C1CCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C21H19ClF2N4O2S/c1-31(29,30)14-5-8-28(9-6-14)19-12-26-20(16-3-2-13(23)10-18(16)24)21(27-19)15-4-7-25-11-17(15)22/h2-4,7,10-12,14H,5-6,8-9H2,1H3
InChIKeyWSUSZBQOMZIRBA-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.15
Rot. Bonds4

About 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine

3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine (PubChem CID 71200314) has the molecular formula C21H19ClF2N4O2S and a molecular weight of 464.93 g/mol. Its IUPAC name is 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine.

Molecular Properties

Compound Name3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine
PubChem CID71200314
Molecular FormulaC21H19ClF2N4O2S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine
SMILESCS(=O)(=O)C1CCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C21H19ClF2N4O2S/c1-31(29,30)14-5-8-28(9-6-14)19-12-26-20(16-3-2-13(23)10-18(16)24)21(27-19)15-4-7-25-11-17(15)22/h2-4,7,10-12,14H,5-6,8-9H2,1H3
InChIKeyWSUSZBQOMZIRBA-UHFFFAOYSA-N
XLogP4.15
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine?
The IUPAC name of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine (CID 71200314) is 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine.
What is the SMILES notation for 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine?
The canonical SMILES for 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine is CS(=O)(=O)C1CCN(c2cnc(-c3ccc(F)cc3F)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine?
The InChIKey is WSUSZBQOMZIRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2S/c1-31(29,30)14-5-8-28(9-6-14)19-12-26-20(16-3-2-13(23)10-18(16)24)21(27-19)15-4-7-25-11-17(15)22/h2-4,7,10-12,14H,5-6,8-9H2,1H3.
What are the key properties of 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine?
3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine has a molecular weight of 464.93 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(4-methylsulfonylpiperidin-1-yl)pyrazine is sourced from PubChem (CID 71200314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).