6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C19H14ClF3N4O2S2 — CID 122646951

IUPAC6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H14ClF3N4O2S2/c1-3-31(28,29)14-9-13(10-4-6-11(20)7-5-10)30-16(14)18-24-12-8-15(19(21,22)23)25-26-17(12)27(18)2/h4-9H,3H2,1-2H3
InChIKeyJGGDXSFDNNCIHD-UHFFFAOYSA-N
MW486.93 g/mol
LogP5.22
Rot. Bonds4

About 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 122646951) has the molecular formula C19H14ClF3N4O2S2 and a molecular weight of 486.93 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID122646951
Molecular FormulaC19H14ClF3N4O2S2
Molecular Weight486.93 g/mol
Exact Mass486.02
IUPAC Name6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H14ClF3N4O2S2/c1-3-31(28,29)14-9-13(10-4-6-11(20)7-5-10)30-16(14)18-24-12-8-15(19(21,22)23)25-26-17(12)27(18)2/h4-9H,3H2,1-2H3
InChIKeyJGGDXSFDNNCIHD-UHFFFAOYSA-N
XLogP5.22
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 55.22
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
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
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 170041348
cyclopropyl-[[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]imino]-methyl-oxo-λ6-sulfane
CID 146208627
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
3-(4-chlorophenyl)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 178171012
2-(4-chlorophenyl)-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-thiazole
CID 122646952
4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
CID 154691003
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 134411008
6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
CID 167506602

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 122646951) is 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is JGGDXSFDNNCIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2S2/c1-3-31(28,29)14-9-13(10-4-6-11(20)7-5-10)30-16(14)18-24-12-8-15(19(21,22)23)25-26-17(12)27(18)2/h4-9H,3H2,1-2H3.
What are the key properties of 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 486.93 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chlorophenyl)-3-ethylsulfonylthiophen-2-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 122646951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).