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

C25H24F3N5O3S — CID 73332041

IUPACN-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C(C)C
InChIInChI=1S/C25H24F3N5O3S/c1-15(2)33-13-20(23(34)22(16(33)3)18-9-10-30-21(11-18)25(26,27)28)24(35)31-12-17-5-7-19(8-6-17)37(4,36)32-14-29/h5-11,13,15H,12H2,1-4H3,(H,31,35)
InChIKeyMRZNKMQAGZEUIF-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.69
Rot. Bonds6

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

N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 73332041) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID73332041
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC NameN-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C(C)C
InChIInChI=1S/C25H24F3N5O3S/c1-15(2)33-13-20(23(34)22(16(33)3)18-9-10-30-21(11-18)25(26,27)28)24(35)31-12-17-5-7-19(8-6-17)37(4,36)32-14-29/h5-11,13,15H,12H2,1-4H3,(H,31,35)
InChIKeyMRZNKMQAGZEUIF-UHFFFAOYSA-N
XLogP4.69
TPSA117.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (CID 73332041) is N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=NC#N)cc2)cn1C(C)C.
What is the InChIKey of N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is MRZNKMQAGZEUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-15(2)33-13-20(23(34)22(16(33)3)18-9-10-30-21(11-18)25(26,27)28)24(35)31-12-17-5-7-19(8-6-17)37(4,36)32-14-29/h5-11,13,15H,12H2,1-4H3,(H,31,35).
What are the key properties of N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 73332041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).