5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C28H21F3N4O5S2 — CID 11848089

IUPAC5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cn2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N4O5S2/c1-17-24(41(38)25-11-8-19(14-32)16-33-25)13-23(26(36)34-15-18-6-9-22(10-7-18)42(2,39)40)27(37)35(17)21-5-3-4-20(12-21)28(29,30)31/h3-13,16H,15H2,1-2H3,(H,34,36)
InChIKeyCIDCDUHCQZXNSX-UHFFFAOYSA-N
MW614.63 g/mol
LogP3.93
Rot. Bonds7

About 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11848089) has the molecular formula C28H21F3N4O5S2 and a molecular weight of 614.63 g/mol. Its IUPAC name is 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11848089
Molecular FormulaC28H21F3N4O5S2
Molecular Weight614.63 g/mol
Exact Mass614.09
IUPAC Name5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cn2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N4O5S2/c1-17-24(41(38)25-11-8-19(14-32)16-33-25)13-23(26(36)34-15-18-6-9-22(10-7-18)42(2,39)40)27(37)35(17)21-5-3-4-20(12-21)28(29,30)31/h3-13,16H,15H2,1-2H3,(H,34,36)
InChIKeyCIDCDUHCQZXNSX-UHFFFAOYSA-N
XLogP3.93
TPSA138.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11848089) is 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(S(=O)c2ccc(C#N)cn2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is CIDCDUHCQZXNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O5S2/c1-17-24(41(38)25-11-8-19(14-32)16-33-25)13-23(26(36)34-15-18-6-9-22(10-7-18)42(2,39)40)27(37)35(17)21-5-3-4-20(12-21)28(29,30)31/h3-13,16H,15H2,1-2H3,(H,34,36).
What are the key properties of 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 614.63 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyano-2-pyridinyl)sulfinyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11848089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).