6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile

C18H12F3N3OS — CID 2801264

IUPAC6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
SMILESCc1nc(-c2cc(C#N)c(Oc3ccc(C(F)(F)F)cc3)nc2C)cs1
InChIInChI=1S/C18H12F3N3OS/c1-10-15(16-9-26-11(2)24-16)7-12(8-22)17(23-10)25-14-5-3-13(4-6-14)18(19,20)21/h3-7,9H,1-2H3
InChIKeyPXZHTBYUAODMKT-UHFFFAOYSA-N
MW375.38 g/mol
LogP5.50
Rot. Bonds3

About 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile

6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile (PubChem CID 2801264) has the molecular formula C18H12F3N3OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
PubChem CID2801264
Molecular FormulaC18H12F3N3OS
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Name6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
SMILESCc1nc(-c2cc(C#N)c(Oc3ccc(C(F)(F)F)cc3)nc2C)cs1
InChIInChI=1S/C18H12F3N3OS/c1-10-15(16-9-26-11(2)24-16)7-12(8-22)17(23-10)25-14-5-3-13(4-6-14)18(19,20)21/h3-7,9H,1-2H3
InChIKeyPXZHTBYUAODMKT-UHFFFAOYSA-N
XLogP5.50
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Itazigrel
CID 51087
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 2139032
4-[4-(Cyclopropylmethoxy)phenyl]-2-(2-propyl-4-pyridyl)thiazole
CID 118709519
4-[4-(2-Methoxyethoxy)phenyl]-2-(2-propyl-4-pyridyl)thiazole
CID 118709520
2-[(4-Methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 975730
2-[3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
CID 1081226
3-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]pyridine
CID 727309
4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057213
(4-(4-Methoxyphenyl)-1,3-thiazol-2-YL)acetonitrile
CID 2337310
Ethyl {[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 1081224
Ethyl {[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 4106317
2-Ethylsulfanyl-6-(4-methoxy-phenyl)-nicotinonitrile
CID 653669

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile (CID 2801264) is 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile is Cc1nc(-c2cc(C#N)c(Oc3ccc(C(F)(F)F)cc3)nc2C)cs1.
What is the InChIKey of 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile?
The InChIKey is PXZHTBYUAODMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS/c1-10-15(16-9-26-11(2)24-16)7-12(8-22)17(23-10)25-14-5-3-13(4-6-14)18(19,20)21/h3-7,9H,1-2H3.
What are the key properties of 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile?
6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile has a molecular weight of 375.38 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 2801264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).