N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide

C26H26F2N4O3S — CID 73332663

IUPACN-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(S(=O)(CC)=NC#N)cc2)c(=O)c(-c2cccc(C(F)F)c2)c1C
InChIInChI=1S/C26H26F2N4O3S/c1-4-32-15-22(24(33)23(17(32)3)19-7-6-8-20(13-19)25(27)28)26(34)30-14-18-9-11-21(12-10-18)36(35,5-2)31-16-29/h6-13,15,25H,4-5,14H2,1-3H3,(H,30,34)
InChIKeyXVRYMSYJRGKUOF-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.04
Rot. Bonds8

About N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide

N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide (PubChem CID 73332663) has the molecular formula C26H26F2N4O3S and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide
PubChem CID73332663
Molecular FormulaC26H26F2N4O3S
Molecular Weight512.58 g/mol
Exact Mass512.17
IUPAC NameN-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(S(=O)(CC)=NC#N)cc2)c(=O)c(-c2cccc(C(F)F)c2)c1C
InChIInChI=1S/C26H26F2N4O3S/c1-4-32-15-22(24(33)23(17(32)3)19-7-6-8-20(13-19)25(27)28)26(34)30-14-18-9-11-21(12-10-18)36(35,5-2)31-16-29/h6-13,15,25H,4-5,14H2,1-3H3,(H,30,34)
InChIKeyXVRYMSYJRGKUOF-UHFFFAOYSA-N
XLogP5.04
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide (CID 73332663) is N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide is CCn1cc(C(=O)NCc2ccc(S(=O)(CC)=NC#N)cc2)c(=O)c(-c2cccc(C(F)F)c2)c1C.
What is the InChIKey of N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide?
The InChIKey is XVRYMSYJRGKUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3S/c1-4-32-15-22(24(33)23(17(32)3)19-7-6-8-20(13-19)25(27)28)26(34)30-14-18-9-11-21(12-10-18)36(35,5-2)31-16-29/h6-13,15,25H,4-5,14H2,1-3H3,(H,30,34).
What are the key properties of N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide?
N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-5-[3-(difluoromethyl)phenyl]-1-ethyl-6-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 73332663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).