[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid

C27H28F2N2O6S — CID 139485023

IUPAC[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C(C)(C)CS(=O)(=O)CCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2F)c1
InChIInChI=1S/C27H28F2N2O6S/c1-27(2,31(4)26(34)35)16-38(36,37)12-11-17-5-10-20(25(33)18-6-8-19(28)9-7-18)21(13-17)22-15-30(3)24(32)14-23(22)29/h5-10,13-15H,11-12,16H2,1-4H3,(H,34,35)
InChIKeyYBTMLAFITUTQOC-UHFFFAOYSA-N
MW546.59 g/mol
LogP3.91
Rot. Bonds9

About [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid

[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid (PubChem CID 139485023) has the molecular formula C27H28F2N2O6S and a molecular weight of 546.59 g/mol. Its IUPAC name is [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid
PubChem CID139485023
Molecular FormulaC27H28F2N2O6S
Molecular Weight546.59 g/mol
Exact Mass546.16
IUPAC Name[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C(C)(C)CS(=O)(=O)CCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2F)c1
InChIInChI=1S/C27H28F2N2O6S/c1-27(2,31(4)26(34)35)16-38(36,37)12-11-17-5-10-20(25(33)18-6-8-19(28)9-7-18)21(13-17)22-15-30(3)24(32)14-23(22)29/h5-10,13-15H,11-12,16H2,1-4H3,(H,34,35)
InChIKeyYBTMLAFITUTQOC-UHFFFAOYSA-N
XLogP3.91
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylbutan-2-yl]carbamic acid
CID 139485022
(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-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139487056
CID 142346676
CID 142346676
1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
CID 139484905
tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
CID 134514057
1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
CID 134514491
tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514504
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485039
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
5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514722

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid (CID 139485023) is [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid is CN(C(=O)O)C(C)(C)CS(=O)(=O)CCc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2F)c1.
What is the InChIKey of [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid?
The InChIKey is YBTMLAFITUTQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O6S/c1-27(2,31(4)26(34)35)16-38(36,37)12-11-17-5-10-20(25(33)18-6-8-19(28)9-7-18)21(13-17)22-15-30(3)24(32)14-23(22)29/h5-10,13-15H,11-12,16H2,1-4H3,(H,34,35).
What are the key properties of [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid?
[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid has a molecular weight of 546.59 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 139485023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).