(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

C20H16F4N4O3S — CID 162425422

IUPAC(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(SC(F)F)cc3)o2)c(F)c1
InChIInChI=1S/C20H16F4N4O3S/c1-30-10-6-13(21)15(14(22)7-10)12-8-25-17(29)16(12)26-20-28-27-18(31-20)9-2-4-11(5-3-9)32-19(23)24/h2-7,12,16,19H,8H2,1H3,(H,25,29)(H,26,28)/t12-,16-/m0/s1
InChIKeyRJCAQJAXHDHBIQ-LRDDRELGSA-N
MW468.43 g/mol
LogP4.03
Rot. Bonds7

About (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (PubChem CID 162425422) has the molecular formula C20H16F4N4O3S and a molecular weight of 468.43 g/mol. Its IUPAC name is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
PubChem CID162425422
Molecular FormulaC20H16F4N4O3S
Molecular Weight468.43 g/mol
Exact Mass468.09
IUPAC Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(SC(F)F)cc3)o2)c(F)c1
InChIInChI=1S/C20H16F4N4O3S/c1-30-10-6-13(21)15(14(22)7-10)12-8-25-17(29)16(12)26-20-28-27-18(31-20)9-2-4-11(5-3-9)32-19(23)24/h2-7,12,16,19H,8H2,1H3,(H,25,29)(H,26,28)/t12-,16-/m0/s1
InChIKeyRJCAQJAXHDHBIQ-LRDDRELGSA-N
XLogP4.03
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (CID 162425422) is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(SC(F)F)cc3)o2)c(F)c1.
What is the InChIKey of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The InChIKey is RJCAQJAXHDHBIQ-LRDDRELGSA-N. The full InChI is InChI=1S/C20H16F4N4O3S/c1-30-10-6-13(21)15(14(22)7-10)12-8-25-17(29)16(12)26-20-28-27-18(31-20)9-2-4-11(5-3-9)32-19(23)24/h2-7,12,16,19H,8H2,1H3,(H,25,29)(H,26,28)/t12-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one has a molecular weight of 468.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 162425422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).