2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate

C21H23BrF3N7O2S — CID 175893153

IUPAC2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)cn1.CCSc1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(Br)n1C
InChIInChI=1S/C14H13BrF3N5S.C7H10N2O2/c1-4-24-12-10(21-13(15)23(12)3)11-20-7-5-9(14(16,17)18)19-6-8(7)22(11)2;1-3-11-7(10)6-4-9(2)5-8-6/h5-6H,4H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyWWGUNDZLWVQALE-UHFFFAOYSA-N
MW574.43 g/mol
LogP4.86
Rot. Bonds5

About 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate

2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate (PubChem CID 175893153) has the molecular formula C21H23BrF3N7O2S and a molecular weight of 574.43 g/mol. Its IUPAC name is 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Name2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate
PubChem CID175893153
Molecular FormulaC21H23BrF3N7O2S
Molecular Weight574.43 g/mol
Exact Mass573.08
IUPAC Name2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)cn1.CCSc1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(Br)n1C
InChIInChI=1S/C14H13BrF3N5S.C7H10N2O2/c1-4-24-12-10(21-13(15)23(12)3)11-20-7-5-9(14(16,17)18)19-6-8(7)22(11)2;1-3-11-7(10)6-4-9(2)5-8-6/h5-6H,4H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyWWGUNDZLWVQALE-UHFFFAOYSA-N
XLogP4.86
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135222430
2-[2-(4-chloropyrazol-1-yl)-5-ethylsulfanyl-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135235222
2-(3-ethylsulfanyl-7-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 134274320
N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-3,3,3-trifluoro-N-methylpropanamide
CID 142621049
2-(5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridine
CID 147923115
5-ethylsulfanyl-2-iodo-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol
CID 147995964
cyanamide;2-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 177236070
2-(8-chloro-3-ethylsulfanyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 134274298
5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-2-amine
CID 154980356
2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 175833312
[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176948918
dilithium;tetrakis(chlorozinc(1+));bis(2-(5-ethylsulfanyl-1-methyl-2H-imidazol-2-id-4-yl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridine);bis(2-(5-ethylsulfanyl-1-methyl-2H-imidazol-2-id-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine);dichloride
CID 163511414

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate?
The IUPAC name of 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate (CID 175893153) is 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate.
What is the SMILES notation for 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate?
The canonical SMILES for 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate is CCOC(=O)c1cn(C)cn1.CCSc1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(Br)n1C.
What is the InChIKey of 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate?
The InChIKey is WWGUNDZLWVQALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N5S.C7H10N2O2/c1-4-24-12-10(21-13(15)23(12)3)11-20-7-5-9(14(16,17)18)19-6-8(7)22(11)2;1-3-11-7(10)6-4-9(2)5-8-6/h5-6H,4H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate?
2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate has a molecular weight of 574.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-ethylsulfanyl-1-methylimidazol-4-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;ethyl 1-methylimidazole-4-carboxylate is sourced from PubChem (CID 175893153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).