4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

C21H17F3N2O4S — CID 139487056

IUPAC4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
SMILESCC(NS(=O)O)c1cc(-c2cn(C)c(=O)cc2F)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C21H17F3N2O4S/c1-11(25-31(29)30)14-7-15(17-10-26(2)20(27)9-19(17)24)16(8-18(14)23)21(28)12-3-5-13(22)6-4-12/h3-11,25H,1-2H3,(H,29,30)
InChIKeyDZPXLPXSICDLKI-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.49
Rot. Bonds6

About 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (PubChem CID 139487056) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

Molecular Properties

Compound Name4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
PubChem CID139487056
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
SMILESCC(NS(=O)O)c1cc(-c2cn(C)c(=O)cc2F)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C21H17F3N2O4S/c1-11(25-31(29)30)14-7-15(17-10-26(2)20(27)9-19(17)24)16(8-18(14)23)21(28)12-3-5-13(22)6-4-12/h3-11,25H,1-2H3,(H,29,30)
InChIKeyDZPXLPXSICDLKI-UHFFFAOYSA-N
XLogP3.49
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514722
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139493585
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139487030
N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide
CID 134514308
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150620557
1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
CID 139484905
[3-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylbutan-2-yl]carbamic acid
CID 139485022
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484738
4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150320241
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485039
[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid
CID 139485023
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 151795641

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The IUPAC name of 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (CID 139487056) is 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.
What is the SMILES notation for 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The canonical SMILES for 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is CC(NS(=O)O)c1cc(-c2cn(C)c(=O)cc2F)c(C(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
The InChIKey is DZPXLPXSICDLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-11(25-31(29)30)14-7-15(17-10-26(2)20(27)9-19(17)24)16(8-18(14)23)21(28)12-3-5-13(22)6-4-12/h3-11,25H,1-2H3,(H,29,30).
What are the key properties of 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?
4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine has a molecular weight of 450.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is sourced from PubChem (CID 139487056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).