3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile

C17H17F2N3O — CID 111799350

IUPAC3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccccn1)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2N3O/c18-13-5-6-15(16(19)10-13)17(23)12-22(9-3-7-20)11-14-4-1-2-8-21-14/h1-2,4-6,8,10,17,23H,3,9,11-12H2
InChIKeyPISQCFROXZUKSQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.81
Rot. Bonds7

About 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile

3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile (PubChem CID 111799350) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile
PubChem CID111799350
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccccn1)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2N3O/c18-13-5-6-15(16(19)10-13)17(23)12-22(9-3-7-20)11-14-4-1-2-8-21-14/h1-2,4-6,8,10,17,23H,3,9,11-12H2
InChIKeyPISQCFROXZUKSQ-UHFFFAOYSA-N
XLogP2.81
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 111490393
2-[4-[[bis(2-hydroxyethyl)amino]methyl]triazol-1-yl]-1-(2,4-difluorophenyl)ethanol
CID 167932682
2-(2,4-difluorophenyl)-3-pyridin-2-ylpropan-1-amine
CID 83975191
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 111634689
(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(2,5-difluorophenyl)ethanol
CID 94957732
3-[(5-chlorothiadiazol-4-yl)methyl-(pyridin-2-ylmethyl)amino]propanenitrile
CID 71983404
4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
CID 110897867
N-[(2,4-difluorophenyl)methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine
CID 46954040
N-[2-[bis(2-cyanoethyl)amino]ethyl]-2-[3-[bis(pyridin-2-ylmethyl)amino]propylamino]propanamide
CID 166959421
5-fluoro-2-(pyridin-2-ylmethyl)phenol
CID 83129937
3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 62266148
5-fluoro-2-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 55233709

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile (CID 111799350) is 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile is N#CCCN(Cc1ccccn1)CC(O)c1ccc(F)cc1F.
What is the InChIKey of 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile?
The InChIKey is PISQCFROXZUKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c18-13-5-6-15(16(19)10-13)17(23)12-22(9-3-7-20)11-14-4-1-2-8-21-14/h1-2,4-6,8,10,17,23H,3,9,11-12H2.
What are the key properties of 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile?
3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile has a molecular weight of 317.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 111799350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).