2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C18H13F9N4S — CID 163649578

IUPAC2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCC(C)Sc1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)cnc2n1CC(F)(F)F
InChIInChI=1S/C18H13F9N4S/c1-8(2)32-12-4-10(18(25,26)27)5-28-13(12)15-30-11-3-9(17(22,23)24)6-29-14(11)31(15)7-16(19,20)21/h3-6,8H,7H2,1-2H3
InChIKeyILCIVKLURYOWFY-UHFFFAOYSA-N
MW488.38 g/mol
LogP6.59
Rot. Bonds4

About 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 163649578) has the molecular formula C18H13F9N4S and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID163649578
Molecular FormulaC18H13F9N4S
Molecular Weight488.38 g/mol
Exact Mass488.07
IUPAC Name2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCC(C)Sc1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)cnc2n1CC(F)(F)F
InChIInChI=1S/C18H13F9N4S/c1-8(2)32-12-4-10(18(25,26)27)5-28-13(12)15-30-11-3-9(17(22,23)24)6-29-14(11)31(15)7-16(19,20)21/h3-6,8H,7H2,1-2H3
InChIKeyILCIVKLURYOWFY-UHFFFAOYSA-N
XLogP6.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
CID 121366647
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-5-(fluoromethyl)-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
CID 151748736
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
3-(ethoxymethyl)-2-(2-ethylsulfanylphenyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 86708201
2-methyl-2-[5-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]propanenitrile
CID 171789668
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
CID 137396972
2-(3,6-dimethyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 149142899
6-bromo-2-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
CID 79301882

Frequently Asked Questions

What is the IUPAC name of 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 163649578) is 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CC(C)Sc1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)cnc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is ILCIVKLURYOWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F9N4S/c1-8(2)32-12-4-10(18(25,26)27)5-28-13(12)15-30-11-3-9(17(22,23)24)6-29-14(11)31(15)7-16(19,20)21/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 488.38 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-propan-2-ylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 163649578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).