5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile

C16H17FN4O2 — CID 129005678

IUPAC5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2ccc(F)cc2C#N)C1
InChIInChI=1S/C16H17FN4O2/c1-10-19-16(23-20-10)15-6-14(22-2)9-21(15)8-11-3-4-13(17)5-12(11)7-18/h3-5,14-15H,6,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyDJPVZQARUCINHM-HUUCEWRRSA-N
MW316.34 g/mol
LogP2.35
Rot. Bonds4

About 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile

5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129005678) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129005678
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2ccc(F)cc2C#N)C1
InChIInChI=1S/C16H17FN4O2/c1-10-19-16(23-20-10)15-6-14(22-2)9-21(15)8-11-3-4-13(17)5-12(11)7-18/h3-5,14-15H,6,8-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyDJPVZQARUCINHM-HUUCEWRRSA-N
XLogP2.35
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982340
5-[(2R,4R)-4-methoxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128966068
5-[(2R,4R)-4-methoxy-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128993270
5-[(2R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128967494
[4-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 128966490
5-[(2R,4R)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128968587
5-[(2R,4R)-4-methoxy-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128966405
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982694
5-[(2R,4S)-4-methoxy-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129001016
5-cyclopropyl-3-[[(2R,4S)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128965007
5-[(2R,4R)-4-methoxy-1-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129429473
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982786

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 129005678) is 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile is CO[C@@H]1C[C@H](c2nc(C)no2)N(Cc2ccc(F)cc2C#N)C1.
What is the InChIKey of 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is DJPVZQARUCINHM-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-10-19-16(23-20-10)15-6-14(22-2)9-21(15)8-11-3-4-13(17)5-12(11)7-18/h3-5,14-15H,6,8-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 316.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129005678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).