3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

C17H18F3N3O2 — CID 87044207

IUPAC3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESCC(C)C(=O)N1CCCC1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N3O2/c1-10(2)16(25)23-7-3-4-14(23)15(24)12(8-21)13-6-5-11(9-22-13)17(18,19)20/h5-6,9-10,12,14H,3-4,7H2,1-2H3
InChIKeyKWYGSFIUKCDOQK-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.92
Rot. Bonds4

About 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (PubChem CID 87044207) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
PubChem CID87044207
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESCC(C)C(=O)N1CCCC1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N3O2/c1-10(2)16(25)23-7-3-4-14(23)15(24)12(8-21)13-6-5-11(9-22-13)17(18,19)20/h5-6,9-10,12,14H,3-4,7H2,1-2H3
InChIKeyKWYGSFIUKCDOQK-UHFFFAOYSA-N
XLogP2.92
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981966
5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
CID 75404306
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile
CID 86981935
3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 47976108
4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981975
1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966559
5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86982002
2-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 154244901
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58563799
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409
3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981954

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The IUPAC name of 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (CID 87044207) is 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.
What is the SMILES notation for 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The canonical SMILES for 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is CC(C)C(=O)N1CCCC1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The InChIKey is KWYGSFIUKCDOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10(2)16(25)23-7-3-4-14(23)15(24)12(8-21)13-6-5-11(9-22-13)17(18,19)20/h5-6,9-10,12,14H,3-4,7H2,1-2H3.
What are the key properties of 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile has a molecular weight of 353.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is sourced from PubChem (CID 87044207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).