2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile

C20H23F2N3O — CID 118420147

IUPAC2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C#N
InChIInChI=1S/C20H23F2N3O/c1-13(2)10-20(3,24)12-26-18-5-4-14(8-16(18)11-23)15-6-7-25-17(9-15)19(21)22/h4-9,13,19H,10,12,24H2,1-3H3/t20-/m0/s1
InChIKeyVWSITUXKTVTAKL-FQEVSTJZSA-N
MW359.42 g/mol
LogP4.70
Rot. Bonds7

About 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile (PubChem CID 118420147) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile
PubChem CID118420147
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C#N
InChIInChI=1S/C20H23F2N3O/c1-13(2)10-20(3,24)12-26-18-5-4-14(8-16(18)11-23)15-6-7-25-17(9-15)19(21)22/h4-9,13,19H,10,12,24H2,1-3H3/t20-/m0/s1
InChIKeyVWSITUXKTVTAKL-FQEVSTJZSA-N
XLogP4.70
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pilavapadin
CID 118419773
Ro 31-6930
CID 3036546
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyridin-2-yl]oxypropanamide
CID 11180291
US10155760, Example 74
CID 91938067
US10155760, Example 23
CID 118419711
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 19
CID 118419969
US10155760, Example 21
CID 118420000
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 15
CID 118420229

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile (CID 118420147) is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C#N.
What is the InChIKey of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile?
The InChIKey is VWSITUXKTVTAKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-13(2)10-20(3,24)12-26-18-5-4-14(8-16(18)11-23)15-6-7-25-17(9-15)19(21)22/h4-9,13,19H,10,12,24H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile?
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile has a molecular weight of 359.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[2-(difluoromethyl)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 118420147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).