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

C19H14ClF3N4O3 — CID 146648729

IUPAC(3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3F)o2)c(F)c1
InChIInChI=1S/C19H14ClF3N4O3/c1-29-9-5-13(22)15(14(23)6-9)11-7-24-17(28)16(11)25-19-27-26-18(30-19)10-3-2-8(20)4-12(10)21/h2-6,11,16H,7H2,1H3,(H,24,28)(H,25,27)/t11-,16-/m0/s1
InChIKeyDCBXLWBHLRKESD-ZBEGNZNMSA-N
MW438.79 g/mol
LogP3.51
Rot. Bonds5

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

(3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 146648729) has the molecular formula C19H14ClF3N4O3 and a molecular weight of 438.79 g/mol. Its IUPAC name is (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID146648729
Molecular FormulaC19H14ClF3N4O3
Molecular Weight438.79 g/mol
Exact Mass438.07
IUPAC Name(3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3F)o2)c(F)c1
InChIInChI=1S/C19H14ClF3N4O3/c1-29-9-5-13(22)15(14(23)6-9)11-7-24-17(28)16(11)25-19-27-26-18(30-19)10-3-2-8(20)4-12(10)21/h2-6,11,16H,7H2,1H3,(H,24,28)(H,25,27)/t11-,16-/m0/s1
InChIKeyDCBXLWBHLRKESD-ZBEGNZNMSA-N
XLogP3.51
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 146648729) is (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3F)o2)c(F)c1.
What is the InChIKey of (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is DCBXLWBHLRKESD-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3/c1-29-9-5-13(22)15(14(23)6-9)11-7-24-17(28)16(11)25-19-27-26-18(30-19)10-3-2-8(20)4-12(10)21/h2-6,11,16H,7H2,1H3,(H,24,28)(H,25,27)/t11-,16-/m0/s1.
What are the key properties of (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
(3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 438.79 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 146648729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).