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

C23H17ClF2N6O4 — CID 162425421

IUPAC(3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-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(Oc4cnc(Cl)cn4)cc3)o2)c(F)c1
InChIInChI=1S/C23H17ClF2N6O4/c1-34-13-6-15(25)19(16(26)7-13)14-8-29-21(33)20(14)30-23-32-31-22(36-23)11-2-4-12(5-3-11)35-18-10-27-17(24)9-28-18/h2-7,9-10,14,20H,8H2,1H3,(H,29,33)(H,30,32)/t14-,20-/m0/s1
InChIKeyHZPUAXBCDQXVJS-XOBRGWDASA-N
MW514.88 g/mol
LogP3.95
Rot. Bonds7

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

(3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 162425421) has the molecular formula C23H17ClF2N6O4 and a molecular weight of 514.88 g/mol. Its IUPAC name is (3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-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-(5-chloropyrazin-2-yl)oxyphenyl]-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID162425421
Molecular FormulaC23H17ClF2N6O4
Molecular Weight514.88 g/mol
Exact Mass514.10
IUPAC Name(3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-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(Oc4cnc(Cl)cn4)cc3)o2)c(F)c1
InChIInChI=1S/C23H17ClF2N6O4/c1-34-13-6-15(25)19(16(26)7-13)14-8-29-21(33)20(14)30-23-32-31-22(36-23)11-2-4-12(5-3-11)35-18-10-27-17(24)9-28-18/h2-7,9-10,14,20H,8H2,1H3,(H,29,33)(H,30,32)/t14-,20-/m0/s1
InChIKeyHZPUAXBCDQXVJS-XOBRGWDASA-N
XLogP3.95
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-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-(5-chloropyrazin-2-yl)oxyphenyl]-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-(5-chloropyrazin-2-yl)oxyphenyl]-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 162425421) is (3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-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-(5-chloropyrazin-2-yl)oxyphenyl]-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-(5-chloropyrazin-2-yl)oxyphenyl]-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(Oc4cnc(Cl)cn4)cc3)o2)c(F)c1.
What is the InChIKey of (3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is HZPUAXBCDQXVJS-XOBRGWDASA-N. The full InChI is InChI=1S/C23H17ClF2N6O4/c1-34-13-6-15(25)19(16(26)7-13)14-8-29-21(33)20(14)30-23-32-31-22(36-23)11-2-4-12(5-3-11)35-18-10-27-17(24)9-28-18/h2-7,9-10,14,20H,8H2,1H3,(H,29,33)(H,30,32)/t14-,20-/m0/s1.
What are the key properties of (3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
(3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 514.88 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[5-[4-(5-chloropyrazin-2-yl)oxyphenyl]-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 162425421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).