4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile

C26H19F2N5O4 — CID 162425414

IUPAC4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Oc4ccc(C#N)cc4)cc3)o2)c(F)c1
InChIInChI=1S/C26H19F2N5O4/c1-35-18-10-20(27)22(21(28)11-18)19-13-30-24(34)23(19)31-26-33-32-25(37-26)15-4-8-17(9-5-15)36-16-6-2-14(12-29)3-7-16/h2-11,19,23H,13H2,1H3,(H,30,34)(H,31,33)/t19-,23-/m0/s1
InChIKeyAZHKDQUHLHBGRM-CVDCTZTESA-N
MW503.47 g/mol
LogP4.38
Rot. Bonds7

About 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile

4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile (PubChem CID 162425414) has the molecular formula C26H19F2N5O4 and a molecular weight of 503.47 g/mol. Its IUPAC name is 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile
PubChem CID162425414
Molecular FormulaC26H19F2N5O4
Molecular Weight503.47 g/mol
Exact Mass503.14
IUPAC Name4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Oc4ccc(C#N)cc4)cc3)o2)c(F)c1
InChIInChI=1S/C26H19F2N5O4/c1-35-18-10-20(27)22(21(28)11-18)19-13-30-24(34)23(19)31-26-33-32-25(37-26)15-4-8-17(9-5-15)36-16-6-2-14(12-29)3-7-16/h2-11,19,23H,13H2,1H3,(H,30,34)(H,31,33)/t19-,23-/m0/s1
InChIKeyAZHKDQUHLHBGRM-CVDCTZTESA-N
XLogP4.38
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile (CID 162425414) is 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Oc4ccc(C#N)cc4)cc3)o2)c(F)c1.
What is the InChIKey of 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile?
The InChIKey is AZHKDQUHLHBGRM-CVDCTZTESA-N. The full InChI is InChI=1S/C26H19F2N5O4/c1-35-18-10-20(27)22(21(28)11-18)19-13-30-24(34)23(19)31-26-33-32-25(37-26)15-4-8-17(9-5-15)36-16-6-2-14(12-29)3-7-16/h2-11,19,23H,13H2,1H3,(H,30,34)(H,31,33)/t19-,23-/m0/s1.
What are the key properties of 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile?
4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile has a molecular weight of 503.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 162425414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).