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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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).