(2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile

C16H18FN3O2 — CID 96565436

IUPAC(2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile
SMILESCC(C)[C@@H](C(=O)[C@H](C#N)c1ccc(F)cn1)N1CCCC1=O
InChIInChI=1S/C16H18FN3O2/c1-10(2)15(20-7-3-4-14(20)21)16(22)12(8-18)13-6-5-11(17)9-19-13/h5-6,9-10,12,15H,3-4,7H2,1-2H3/t12-,15+/m1/s1
InChIKeyBIVFRPZHURIQJD-DOMZBBRYSA-N
MW303.34 g/mol
LogP2.04
Rot. Bonds5

About (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile

(2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile (PubChem CID 96565436) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile.

Molecular Properties

Compound Name(2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile
PubChem CID96565436
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile
SMILESCC(C)[C@@H](C(=O)[C@H](C#N)c1ccc(F)cn1)N1CCCC1=O
InChIInChI=1S/C16H18FN3O2/c1-10(2)15(20-7-3-4-14(20)21)16(22)12(8-18)13-6-5-11(17)9-19-13/h5-6,9-10,12,15H,3-4,7H2,1-2H3/t12-,15+/m1/s1
InChIKeyBIVFRPZHURIQJD-DOMZBBRYSA-N
XLogP2.04
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile?
The IUPAC name of (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile (CID 96565436) is (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile.
What is the SMILES notation for (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile?
The canonical SMILES for (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile is CC(C)[C@@H](C(=O)[C@H](C#N)c1ccc(F)cn1)N1CCCC1=O.
What is the InChIKey of (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile?
The InChIKey is BIVFRPZHURIQJD-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10(2)15(20-7-3-4-14(20)21)16(22)12(8-18)13-6-5-11(17)9-19-13/h5-6,9-10,12,15H,3-4,7H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile?
(2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile has a molecular weight of 303.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(5-fluoro-2-pyridinyl)-5-methyl-3-oxo-4-(2-oxopyrrolidin-1-yl)hexanenitrile is sourced from PubChem (CID 96565436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).