2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile

C19H18F3N5OS — CID 135368091

IUPAC2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
SMILESCCSc1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H18F3N5OS/c1-5-29-14-6-11(28-18(2,3)10-23)8-25-16(14)17-26-12-7-15(19(20,21)22)24-9-13(12)27(17)4/h6-9H,5H2,1-4H3
InChIKeyXBRFGFGDSMBLSR-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.84
Rot. Bonds5

About 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile

2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile (PubChem CID 135368091) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
PubChem CID135368091
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
SMILESCCSc1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C19H18F3N5OS/c1-5-29-14-6-11(28-18(2,3)10-23)8-25-16(14)17-26-12-7-15(19(20,21)22)24-9-13(12)27(17)4/h6-9H,5H2,1-4H3
InChIKeyXBRFGFGDSMBLSR-UHFFFAOYSA-N
XLogP4.84
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Methyl-2-[3-(2-methylsulfanylethoxy)pyridin-4-yl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 68093614
2-[5-(Difluoromethoxy)-3-ethylsulfanyl-2-pyridyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 117781020
2-[5-(Difluoromethoxy)-3-ethylsulfonyl-2-pyridyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 117814335
2-(3-Ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridine
CID 118584490
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 121283764
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-4-methoxy-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 121291603
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-4-prop-2-enoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 121291610
4-Ethoxy-2-[3-ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 121291690
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-4-phenylmethoxy-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 121291709
6-ethylsulfonyl-2,2-dimethyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-furo[3,2-b]pyridine
CID 121405283
6-ethylsulfanyl-2,2-dimethyl-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3H-furo[3,2-b]pyridine
CID 121405285
6-(Difluoromethoxy)-2-[3-ethylsulfanyl-5-(trifluoromethyl)pyridin-2-yl]-3-methylimidazo[4,5-c]pyridine
CID 121458111

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?
The IUPAC name of 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile (CID 135368091) is 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?
The canonical SMILES for 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile is CCSc1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?
The InChIKey is XBRFGFGDSMBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c1-5-29-14-6-11(28-18(2,3)10-23)8-25-16(14)17-26-12-7-15(19(20,21)22)24-9-13(12)27(17)4/h6-9H,5H2,1-4H3.
What are the key properties of 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?
2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile has a molecular weight of 421.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile is sourced from PubChem (CID 135368091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).