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

C21H27FN4O2 — CID 129292468

IUPAC2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile
SMILESCOCNc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c(F)cn1
InChIInChI=1S/C21H27FN4O2/c1-14(2)9-21(3,24)12-28-19-6-5-15(7-16(19)10-23)17-8-20(26-13-27-4)25-11-18(17)22/h5-8,11,14H,9,12-13,24H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyUSXGJJRZNDNOLG-NRFANRHFSA-N
MW386.47 g/mol
LogP3.92
Rot. Bonds9

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

2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile (PubChem CID 129292468) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile
PubChem CID129292468
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile
SMILESCOCNc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c(F)cn1
InChIInChI=1S/C21H27FN4O2/c1-14(2)9-21(3,24)12-28-19-6-5-15(7-16(19)10-23)17-8-20(26-13-27-4)25-11-18(17)22/h5-8,11,14H,9,12-13,24H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyUSXGJJRZNDNOLG-NRFANRHFSA-N
XLogP3.92
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile (CID 129292468) is 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile is COCNc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)c(F)cn1.
What is the InChIKey of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile?
The InChIKey is USXGJJRZNDNOLG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14(2)9-21(3,24)12-28-19-6-5-15(7-16(19)10-23)17-8-20(26-13-27-4)25-11-18(17)22/h5-8,11,14H,9,12-13,24H2,1-4H3,(H,25,26)/t21-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile?
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile has a molecular weight of 386.47 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-[5-fluoro-2-(methoxymethylamino)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 129292468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).