2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile

C16H18FN5O2 — CID 129343869

IUPAC2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile
SMILESCc1nnc(CN(C)[C@@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1
InChIInChI=1S/C16H18FN5O2/c1-10-19-20-16(24-10)9-21(2)14-7-22(8-15(14)23)13-5-3-4-12(17)11(13)6-18/h3-5,14-15,23H,7-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyXVKVTIKUUBODIY-HUUCEWRRSA-N
MW331.35 g/mol
LogP1.07
Rot. Bonds4

About 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile

2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 129343869) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile
PubChem CID129343869
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile
SMILESCc1nnc(CN(C)[C@@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1
InChIInChI=1S/C16H18FN5O2/c1-10-19-20-16(24-10)9-21(2)14-7-22(8-15(14)23)13-5-3-4-12(17)11(13)6-18/h3-5,14-15,23H,7-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyXVKVTIKUUBODIY-HUUCEWRRSA-N
XLogP1.07
TPSA89.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile (CID 129343869) is 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile is Cc1nnc(CN(C)[C@@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1.
What is the InChIKey of 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is XVKVTIKUUBODIY-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-10-19-20-16(24-10)9-21(2)14-7-22(8-15(14)23)13-5-3-4-12(17)11(13)6-18/h3-5,14-15,23H,7-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile?
2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 331.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3R,4R)-3-hydroxy-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 129343869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).