6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C23H16ClF4N5O2S — CID 155738790

IUPAC6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc2c(-c3ccc(Cl)c(F)c3)cccn2c1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C23H16ClF4N5O2S/c1-3-36(34,35)18-11-17-13(12-6-7-14(24)15(25)9-12)5-4-8-33(17)20(18)22-29-16-10-19(23(26,27)28)30-31-21(16)32(22)2/h4-11H,3H2,1-2H3
InChIKeyWOJUVKVKPCBOPW-UHFFFAOYSA-N
MW537.93 g/mol
LogP5.55
Rot. Bonds4

About 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 155738790) has the molecular formula C23H16ClF4N5O2S and a molecular weight of 537.93 g/mol. Its IUPAC name is 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID155738790
Molecular FormulaC23H16ClF4N5O2S
Molecular Weight537.93 g/mol
Exact Mass537.06
IUPAC Name6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc2c(-c3ccc(Cl)c(F)c3)cccn2c1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C23H16ClF4N5O2S/c1-3-36(34,35)18-11-17-13(12-6-7-14(24)15(25)9-12)5-4-8-33(17)20(18)22-29-16-10-19(23(26,27)28)30-31-21(16)32(22)2/h4-11H,3H2,1-2H3
InChIKeyWOJUVKVKPCBOPW-UHFFFAOYSA-N
XLogP5.55
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 155738790) is 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc2c(-c3ccc(Cl)c(F)c3)cccn2c1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is WOJUVKVKPCBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O2S/c1-3-36(34,35)18-11-17-13(12-6-7-14(24)15(25)9-12)5-4-8-33(17)20(18)22-29-16-10-19(23(26,27)28)30-31-21(16)32(22)2/h4-11H,3H2,1-2H3.
What are the key properties of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 537.93 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylindolizin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 155738790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).