2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C21H21F6N5O2S — CID 135235444

IUPAC2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(C2=CCC(C(F)(F)F)CC2)n1C
InChIInChI=1S/C21H21F6N5O2S/c1-4-35(33,34)19-16(18-29-13-9-15(21(25,26)27)28-10-14(13)31(18)2)30-17(32(19)3)11-5-7-12(8-6-11)20(22,23)24/h5,9-10,12H,4,6-8H2,1-3H3
InChIKeyKBJWJCJQCKNOQA-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.93
Rot. Bonds4

About 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 135235444) has the molecular formula C21H21F6N5O2S and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID135235444
Molecular FormulaC21H21F6N5O2S
Molecular Weight521.49 g/mol
Exact Mass521.13
IUPAC Name2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(C2=CCC(C(F)(F)F)CC2)n1C
InChIInChI=1S/C21H21F6N5O2S/c1-4-35(33,34)19-16(18-29-13-9-15(21(25,26)27)28-10-14(13)31(18)2)30-17(32(19)3)11-5-7-12(8-6-11)20(22,23)24/h5,9-10,12H,4,6-8H2,1-3H3
InChIKeyKBJWJCJQCKNOQA-UHFFFAOYSA-N
XLogP4.93
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-ethylsulfonyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 134274322
5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]-2-methyl-1,3-thiazole
CID 135235226
2-[5-ethylsulfonyl-2-(6-fluoro-3-pyridinyl)-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135235288
2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135235352
2-[2-(5-chloro-2-pyridinyl)-5-ethylsulfonyl-1-methylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135235428
2-[5-(2,2-difluorocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118892619
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-thiadiazole
CID 164729650
2-(4-ethylsulfonyl-1-methylpyrazol-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 175833312
2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile
CID 135235337
cyclopropyl-[[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]imino]-methyl-oxo-λ6-sulfane
CID 146208759
[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]oxymethyl-trimethylsilane
CID 148534407
2-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 150988323

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 135235444) is 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(C2=CCC(C(F)(F)F)CC2)n1C.
What is the InChIKey of 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is KBJWJCJQCKNOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N5O2S/c1-4-35(33,34)19-16(18-29-13-9-15(21(25,26)27)28-10-14(13)31(18)2)30-17(32(19)3)11-5-7-12(8-6-11)20(22,23)24/h5,9-10,12H,4,6-8H2,1-3H3.
What are the key properties of 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 521.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfonyl-1-methyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 135235444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).