3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile

C17H11F3N4S — CID 162688128

IUPAC3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(N)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H11F3N4S/c1-9-5-12(7-13(23-9)17(18,19)20)15-14(24-16(22)25-15)11-4-2-3-10(6-11)8-21/h2-7H,1H3,(H2,22,24)
InChIKeyYKRBTQMGOQXYSI-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.65
Rot. Bonds2

About 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile

3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 162688128) has the molecular formula C17H11F3N4S and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID162688128
Molecular FormulaC17H11F3N4S
Molecular Weight360.36 g/mol
Exact Mass360.07
IUPAC Name3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc(-c2sc(N)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H11F3N4S/c1-9-5-12(7-13(23-9)17(18,19)20)15-14(24-16(22)25-15)11-4-2-3-10(6-11)8-21/h2-7H,1H3,(H2,22,24)
InChIKeyYKRBTQMGOQXYSI-UHFFFAOYSA-N
XLogP4.65
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile (CID 162688128) is 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile is Cc1cc(-c2sc(N)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is YKRBTQMGOQXYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4S/c1-9-5-12(7-13(23-9)17(18,19)20)15-14(24-16(22)25-15)11-4-2-3-10(6-11)8-21/h2-7H,1H3,(H2,22,24).
What are the key properties of 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 360.36 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 162688128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).