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

C19H19F3N6O2S — CID 135235352

IUPAC2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(-c2cccn2C)n1C
InChIInChI=1S/C19H19F3N6O2S/c1-5-31(29,30)18-15(25-16(28(18)4)12-7-6-8-26(12)2)17-24-11-9-14(19(20,21)22)23-10-13(11)27(17)3/h6-10H,5H2,1-4H3
InChIKeyGASVSYFIFIFKNO-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.19
Rot. Bonds4

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

2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 135235352) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID135235352
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC Name2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(-c2cccn2C)n1C
InChIInChI=1S/C19H19F3N6O2S/c1-5-31(29,30)18-15(25-16(28(18)4)12-7-6-8-26(12)2)17-24-11-9-14(19(20,21)22)23-10-13(11)27(17)3/h6-10H,5H2,1-4H3
InChIKeyGASVSYFIFIFKNO-UHFFFAOYSA-N
XLogP3.19
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 135235352) is 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-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(-c2cccn2C)n1C.
What is the InChIKey of 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is GASVSYFIFIFKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-5-31(29,30)18-15(25-16(28(18)4)12-7-6-8-26(12)2)17-24-11-9-14(19(20,21)22)23-10-13(11)27(17)3/h6-10H,5H2,1-4H3.
What are the key properties of 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 452.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfonyl-1-methyl-2-(1-methylpyrrol-2-yl)imidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 135235352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).