5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide

C28H22F2N4O5S2 — CID 11847780

IUPAC5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)c3ccc(C#N)cc3)c(C)n(-c3cc(F)cc(F)c3)c2=O)nc1
InChIInChI=1S/C28H22F2N4O5S2/c1-3-41(38,39)24-9-6-21(32-16-24)15-33-27(35)25-13-26(40(37)23-7-4-18(14-31)5-8-23)17(2)34(28(25)36)22-11-19(29)10-20(30)12-22/h4-13,16H,3,15H2,1-2H3,(H,33,35)
InChIKeyVFGWRXNWVNRFEE-UHFFFAOYSA-N
MW596.64 g/mol
LogP3.58
Rot. Bonds8

About 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide

5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 11847780) has the molecular formula C28H22F2N4O5S2 and a molecular weight of 596.64 g/mol. Its IUPAC name is 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide
PubChem CID11847780
Molecular FormulaC28H22F2N4O5S2
Molecular Weight596.64 g/mol
Exact Mass596.10
IUPAC Name5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)c3ccc(C#N)cc3)c(C)n(-c3cc(F)cc(F)c3)c2=O)nc1
InChIInChI=1S/C28H22F2N4O5S2/c1-3-41(38,39)24-9-6-21(32-16-24)15-33-27(35)25-13-26(40(37)23-7-4-18(14-31)5-8-23)17(2)34(28(25)36)22-11-19(29)10-20(30)12-22/h4-13,16H,3,15H2,1-2H3,(H,33,35)
InChIKeyVFGWRXNWVNRFEE-UHFFFAOYSA-N
XLogP3.58
TPSA138.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide (CID 11847780) is 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)c3ccc(C#N)cc3)c(C)n(-c3cc(F)cc(F)c3)c2=O)nc1.
What is the InChIKey of 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is VFGWRXNWVNRFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O5S2/c1-3-41(38,39)24-9-6-21(32-16-24)15-33-27(35)25-13-26(40(37)23-7-4-18(14-31)5-8-23)17(2)34(28(25)36)22-11-19(29)10-20(30)12-22/h4-13,16H,3,15H2,1-2H3,(H,33,35).
What are the key properties of 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide?
5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)sulfinyl-1-(3,5-difluorophenyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 11847780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).