2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile

C17H13F6N3O2 — CID 172578686

IUPAC2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile
SMILESCOC(c1cccnc1)C(C#N)C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6N3O2/c1-28-15(9-3-2-4-25-8-9)11(7-24)14(27)10-5-12(16(18,19)20)26-13(6-10)17(21,22)23/h2-6,8,11,14-15,27H,1H3
InChIKeyWFPTYWPBYHAVRZ-UHFFFAOYSA-N
MW405.30 g/mol
LogP4.08
Rot. Bonds5

About 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile

2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile (PubChem CID 172578686) has the molecular formula C17H13F6N3O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile
PubChem CID172578686
Molecular FormulaC17H13F6N3O2
Molecular Weight405.30 g/mol
Exact Mass405.09
IUPAC Name2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile
SMILESCOC(c1cccnc1)C(C#N)C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6N3O2/c1-28-15(9-3-2-4-25-8-9)11(7-24)14(27)10-5-12(16(18,19)20)26-13(6-10)17(21,22)23/h2-6,8,11,14-15,27H,1H3
InChIKeyWFPTYWPBYHAVRZ-UHFFFAOYSA-N
XLogP4.08
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile
CID 172578467
(1S)-2-fluoro-2-methyl-1-pyridin-3-ylpropan-1-ol
CID 124567765
2-(methylamino)-2-pyridin-3-ylacetonitrile
CID 43115040
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
2-cyclopropyl-2-methoxy-1-pyridin-3-ylethanol
CID 116712495
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
CID 167515149
3,3,3-trifluoro-2-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]propanenitrile
CID 103367453
2-(cyclopropylmethylamino)-2-pyridin-3-ylacetonitrile
CID 60995530
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
2-amino-3,3-dimethyl-1-pyridin-3-ylbutan-1-ol
CID 164650292

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile?
The IUPAC name of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile (CID 172578686) is 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile?
The canonical SMILES for 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile is COC(c1cccnc1)C(C#N)C(O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile?
The InChIKey is WFPTYWPBYHAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O2/c1-28-15(9-3-2-4-25-8-9)11(7-24)14(27)10-5-12(16(18,19)20)26-13(6-10)17(21,22)23/h2-6,8,11,14-15,27H,1H3.
What are the key properties of 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile?
2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile has a molecular weight of 405.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 172578686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).