4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline

C19H13F6N5O2S — CID 154691003

IUPAC4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)nnc3n2C)ncc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13F6N5O2S/c1-3-33(31,32)15-11-5-4-10(18(20,21)22)6-9(11)8-26-14(15)17-27-12-7-13(19(23,24)25)28-29-16(12)30(17)2/h4-8H,3H2,1-2H3
InChIKeyGTINRNVGFLYDCY-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.41
Rot. Bonds3

About 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline

4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline (PubChem CID 154691003) has the molecular formula C19H13F6N5O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
PubChem CID154691003
Molecular FormulaC19H13F6N5O2S
Molecular Weight489.40 g/mol
Exact Mass489.07
IUPAC Name4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)nnc3n2C)ncc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13F6N5O2S/c1-3-33(31,32)15-11-5-4-10(18(20,21)22)6-9(11)8-26-14(15)17-27-12-7-13(19(23,24)25)28-29-16(12)30(17)2/h4-8H,3H2,1-2H3
InChIKeyGTINRNVGFLYDCY-UHFFFAOYSA-N
XLogP4.41
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
4-ethylsulfonyl-7-methoxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691043
1-[4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
CID 154691055
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 170041348
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-3,3,3-trifluoro-N-methylpropanamide
CID 155577375
lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride
CID 175822614
2-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]acetonitrile
CID 138631191
cyclopropyl-[[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]imino]-methyl-oxo-λ6-sulfane
CID 146208627
[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 168736520
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
CID 146269013
CID 146269013

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline?
The IUPAC name of 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline (CID 154691003) is 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline?
The canonical SMILES for 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)nnc3n2C)ncc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline?
The InChIKey is GTINRNVGFLYDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O2S/c1-3-33(31,32)15-11-5-4-10(18(20,21)22)6-9(11)8-26-14(15)17-27-12-7-13(19(23,24)25)28-29-16(12)30(17)2/h4-8H,3H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline?
4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline has a molecular weight of 489.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 154691003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).