2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile

C16H9F9N4O2 — CID 167515131

IUPAC2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
SMILESN#CC(C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)C(O)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C16H9F9N4O2/c17-14(18,19)9-1-6(2-10(29-9)15(20,21)22)12(30)7(3-26)13(31)8-4-28-11(5-27-8)16(23,24)25/h1-2,4-5,7,12-13,30-31H
InChIKeyRPUKFWDYNYAIHI-UHFFFAOYSA-N
MW460.26 g/mol
LogP3.83
Rot. Bonds4

About 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile

2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile (PubChem CID 167515131) has the molecular formula C16H9F9N4O2 and a molecular weight of 460.26 g/mol. Its IUPAC name is 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
PubChem CID167515131
Molecular FormulaC16H9F9N4O2
Molecular Weight460.26 g/mol
Exact Mass460.06
IUPAC Name2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
SMILESN#CC(C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)C(O)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C16H9F9N4O2/c17-14(18,19)9-1-6(2-10(29-9)15(20,21)22)12(30)7(3-26)13(31)8-4-28-11(5-27-8)16(23,24)25/h1-2,4-5,7,12-13,30-31H
InChIKeyRPUKFWDYNYAIHI-UHFFFAOYSA-N
XLogP3.83
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.26
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
CID 167515149
2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile
CID 172578686
1-[5-(trifluoromethyl)pyrazin-2-yl]ethanethiol
CID 134474838
(1R)-N-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]ethanamine
CID 163383034
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]-4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
CID 170785935
2,3-dihydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanenitrile
CID 171870295
4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carbonitrile
CID 134668564
3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile
CID 171901376
4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 134682035
2-pentan-2-yl-5-(trifluoromethyl)pyrazine
CID 137409409
[5-(trifluoromethyl)pyrazin-2-yl]boronic acid
CID 119086011
3-amino-1-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]propane-1,2-diol
CID 170829164

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
The IUPAC name of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile (CID 167515131) is 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile.
What is the SMILES notation for 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
The canonical SMILES for 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile is N#CC(C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1)C(O)c1cnc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
The InChIKey is RPUKFWDYNYAIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F9N4O2/c17-14(18,19)9-1-6(2-10(29-9)15(20,21)22)12(30)7(3-26)13(31)8-4-28-11(5-27-8)16(23,24)25/h1-2,4-5,7,12-13,30-31H.
What are the key properties of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile has a molecular weight of 460.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile is sourced from PubChem (CID 167515131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).