3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C19H17ClF2N2O4S — CID 67399416

IUPAC3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1cc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)ccc1C(F)F
InChIInChI=1S/C19H17ClF2N2O4S/c1-29(27,28)16-8-10(2-4-12(16)18(21)22)13(9-11-3-7-17(25)23-11)15-6-5-14(20)19(26)24-15/h2,4-6,8-9,11,18H,3,7H2,1H3,(H,23,25)(H,24,26)/b13-9-/t11-/m1/s1
InChIKeyGRPKPBZDXTZQJE-NASPGAHYSA-N
MW442.87 g/mol
LogP3.08
Rot. Bonds5

About 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 67399416) has the molecular formula C19H17ClF2N2O4S and a molecular weight of 442.87 g/mol. Its IUPAC name is 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID67399416
Molecular FormulaC19H17ClF2N2O4S
Molecular Weight442.87 g/mol
Exact Mass442.06
IUPAC Name3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1cc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)ccc1C(F)F
InChIInChI=1S/C19H17ClF2N2O4S/c1-29(27,28)16-8-10(2-4-12(16)18(21)22)13(9-11-3-7-17(25)23-11)15-6-5-14(20)19(26)24-15/h2,4-6,8-9,11,18H,3,7H2,1H3,(H,23,25)(H,24,26)/b13-9-/t11-/m1/s1
InChIKeyGRPKPBZDXTZQJE-NASPGAHYSA-N
XLogP3.08
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-[1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 67399500
6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67400445
6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-chloro-1H-pyridin-2-one
CID 58452370
3-chloro-6-[(E)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452554
3-chloro-6-[(Z)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452373
3-chloro-6-[(E)-1-naphthalen-2-yl-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452352
3-chloro-6-[(E)-1-(3-methyl-4-methylsulfanylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452498
3-chloro-6-[(E)-1-(3-chloro-4-propan-2-yloxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452824
3-cyclopropyl-6-[(E)-1-[4-(difluoromethyl)-3-fluorophenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 53245893
3-chloro-6-[(E)-1-[4-(2-methylpropyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452301
3-chloro-6-[2-[(2R)-5-oxopyrrolidin-2-yl]-1-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyridin-2-one
CID 67398924
3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452378

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 67399416) is 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is CS(=O)(=O)c1cc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)ccc1C(F)F.
What is the InChIKey of 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is GRPKPBZDXTZQJE-NASPGAHYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4S/c1-29(27,28)16-8-10(2-4-12(16)18(21)22)13(9-11-3-7-17(25)23-11)15-6-5-14(20)19(26)24-15/h2,4-6,8-9,11,18H,3,7H2,1H3,(H,23,25)(H,24,26)/b13-9-/t11-/m1/s1.
What are the key properties of 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 442.87 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(Z)-1-[4-(difluoromethyl)-3-methylsulfonylphenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 67399416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).