2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile

C20H24FN3O — CID 118429903

IUPAC2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile
SMILESCc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c1F
InChIInChI=1S/C20H24FN3O/c1-13(2)10-20(4,23)12-25-18-6-5-15(9-16(18)11-22)17-7-8-24-14(3)19(17)21/h5-9,13H,10,12,23H2,1-4H3/t20-/m0/s1
InChIKeyJHQIXXCRTMLJDW-FQEVSTJZSA-N
MW341.43 g/mol
LogP4.21
Rot. Bonds6

About 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile (PubChem CID 118429903) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile
PubChem CID118429903
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile
SMILESCc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c1F
InChIInChI=1S/C20H24FN3O/c1-13(2)10-20(4,23)12-25-18-6-5-15(9-16(18)11-22)17-7-8-24-14(3)19(17)21/h5-9,13H,10,12,23H2,1-4H3/t20-/m0/s1
InChIKeyJHQIXXCRTMLJDW-FQEVSTJZSA-N
XLogP4.21
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.21
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-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile (CID 118429903) is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile is Cc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c1F.
What is the InChIKey of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile?
The InChIKey is JHQIXXCRTMLJDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-13(2)10-20(4,23)12-25-18-6-5-15(9-16(18)11-22)17-7-8-24-14(3)19(17)21/h5-9,13H,10,12,23H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile?
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile has a molecular weight of 341.43 g/mol, XLogP of 4.21, 6 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-(3-fluoro-2-methyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 118429903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).