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

C22H22F2N4O3 — CID 162425434

IUPAC(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(C(C)C)cc3)o2)c(F)c1
InChIInChI=1S/C22H22F2N4O3/c1-11(2)12-4-6-13(7-5-12)21-27-28-22(31-21)26-19-15(10-25-20(19)29)18-16(23)8-14(30-3)9-17(18)24/h4-9,11,15,19H,10H2,1-3H3,(H,25,29)(H,26,28)/t15-,19-/m0/s1
InChIKeyJGRQAOVEQKSKFH-KXBFYZLASA-N
MW428.44 g/mol
LogP3.84
Rot. Bonds6

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

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (PubChem CID 162425434) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
PubChem CID162425434
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(C(C)C)cc3)o2)c(F)c1
InChIInChI=1S/C22H22F2N4O3/c1-11(2)12-4-6-13(7-5-12)21-27-28-22(31-21)26-19-15(10-25-20(19)29)18-16(23)8-14(30-3)9-17(18)24/h4-9,11,15,19H,10H2,1-3H3,(H,25,29)(H,26,28)/t15-,19-/m0/s1
InChIKeyJGRQAOVEQKSKFH-KXBFYZLASA-N
XLogP3.84
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (CID 162425434) is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(C(C)C)cc3)o2)c(F)c1.
What is the InChIKey of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The InChIKey is JGRQAOVEQKSKFH-KXBFYZLASA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-11(2)12-4-6-13(7-5-12)21-27-28-22(31-21)26-19-15(10-25-20(19)29)18-16(23)8-14(30-3)9-17(18)24/h4-9,11,15,19H,10H2,1-3H3,(H,25,29)(H,26,28)/t15-,19-/m0/s1.
What are the key properties of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one has a molecular weight of 428.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 162425434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).