5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile

C21H20F3N7 — CID 174093984

IUPAC5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile
SMILESCc1nc2cc(-c3nc(C#N)ccc3C(=CN)/C=N/CC(C)(C)C(F)(F)F)ccn2n1
InChIInChI=1S/C21H20F3N7/c1-13-28-18-8-14(6-7-31(18)30-13)19-17(5-4-16(10-26)29-19)15(9-25)11-27-12-20(2,3)21(22,23)24/h4-9,11H,12,25H2,1-3H3/b15-9?,27-11+
InChIKeyTWOVWCVWKHHMHY-FTIOWYAXSA-N
MW427.43 g/mol
LogP3.93
Rot. Bonds5

About 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile

5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile (PubChem CID 174093984) has the molecular formula C21H20F3N7 and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile
PubChem CID174093984
Molecular FormulaC21H20F3N7
Molecular Weight427.43 g/mol
Exact Mass427.17
IUPAC Name5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile
SMILESCc1nc2cc(-c3nc(C#N)ccc3C(=CN)/C=N/CC(C)(C)C(F)(F)F)ccn2n1
InChIInChI=1S/C21H20F3N7/c1-13-28-18-8-14(6-7-31(18)30-13)19-17(5-4-16(10-26)29-19)15(9-25)11-27-12-20(2,3)21(22,23)24/h4-9,11H,12,25H2,1-3H3/b15-9?,27-11+
InChIKeyTWOVWCVWKHHMHY-FTIOWYAXSA-N
XLogP3.93
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile
CID 174093918
5-[1-amino-3-(2,2,3,3,4,4,4-heptafluorobutylimino)prop-1-en-2-yl]-6-imidazo[1,2-a]pyridin-7-ylpyridine-2-carbonitrile
CID 174093880
5-[1-amino-3-(3-cyano-3-methylbutyl)iminoprop-1-en-2-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile
CID 174093919
6-(2-methylimidazo[1,2-a]pyridin-7-yl)-5-[2-(3,3,3-trifluoropropyl)-1,3-oxazol-5-yl]pyridine-2-carbonitrile
CID 137373610
7-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 176683337
2-methyl-7-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 145476630
5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
CID 152980930
6-(2-methylimidazo[1,2-a]pyridin-7-yl)-5-[1-(4,4,4-trifluoro-2,2-dimethylbutyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 137373960
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)benzonitrile
CID 82556414
4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile
CID 174023276
1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine
CID 174023270
2-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbonitrile
CID 82567186

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile (CID 174093984) is 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile is Cc1nc2cc(-c3nc(C#N)ccc3C(=CN)/C=N/CC(C)(C)C(F)(F)F)ccn2n1.
What is the InChIKey of 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile?
The InChIKey is TWOVWCVWKHHMHY-FTIOWYAXSA-N. The full InChI is InChI=1S/C21H20F3N7/c1-13-28-18-8-14(6-7-31(18)30-13)19-17(5-4-16(10-26)29-19)15(9-25)11-27-12-20(2,3)21(22,23)24/h4-9,11H,12,25H2,1-3H3/b15-9?,27-11+.
What are the key properties of 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile?
5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile has a molecular weight of 427.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-(3,3,3-trifluoro-2,2-dimethylpropyl)iminoprop-1-en-2-yl]-6-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 174093984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).