N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H23F3N6O3S — CID 118322192

IUPACN-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N6O3S/c1-17-22(24-11-12-33-35(24)2)14-23(26(38)36(17)20-6-4-5-19(13-20)27(28,29)30)25(37)32-15-18-7-9-21(10-8-18)40(3,39)34-16-31/h4-14H,15H2,1-3H3,(H,32,37)
InChIKeyBKBXFMZXZUQFCI-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.43
Rot. Bonds6

About N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 118322192) has the molecular formula C27H23F3N6O3S and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID118322192
Molecular FormulaC27H23F3N6O3S
Molecular Weight568.58 g/mol
Exact Mass568.15
IUPAC NameN-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N6O3S/c1-17-22(24-11-12-33-35(24)2)14-23(26(38)36(17)20-6-4-5-19(13-20)27(28,29)30)25(37)32-15-18-7-9-21(10-8-18)40(3,39)34-16-31/h4-14H,15H2,1-3H3,(H,32,37)
InChIKeyBKBXFMZXZUQFCI-UHFFFAOYSA-N
XLogP4.43
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 118322192) is N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is BKBXFMZXZUQFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3S/c1-17-22(24-11-12-33-35(24)2)14-23(26(38)36(17)20-6-4-5-19(13-20)27(28,29)30)25(37)32-15-18-7-9-21(10-8-18)40(3,39)34-16-31/h4-14H,15H2,1-3H3,(H,32,37).
What are the key properties of N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 568.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118322192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).