6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C22H15ClF4N6O2S — CID 155738728

IUPAC6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1nc2c(-c3ccc(Cl)c(F)c3)cccn2c1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C22H15ClF4N6O2S/c1-3-36(34,35)21-17(20-28-15-10-16(22(25,26)27)30-31-19(15)32(20)2)33-8-4-5-12(18(33)29-21)11-6-7-13(23)14(24)9-11/h4-10H,3H2,1-2H3
InChIKeyKKXAYWCTGWEKEA-UHFFFAOYSA-N
MW538.91 g/mol
LogP4.95
Rot. Bonds4

About 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 155738728) has the molecular formula C22H15ClF4N6O2S and a molecular weight of 538.91 g/mol. Its IUPAC name is 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID155738728
Molecular FormulaC22H15ClF4N6O2S
Molecular Weight538.91 g/mol
Exact Mass538.06
IUPAC Name6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1nc2c(-c3ccc(Cl)c(F)c3)cccn2c1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C22H15ClF4N6O2S/c1-3-36(34,35)21-17(20-28-15-10-16(22(25,26)27)30-31-19(15)32(20)2)33-8-4-5-12(18(33)29-21)11-6-7-13(23)14(24)9-11/h4-10H,3H2,1-2H3
InChIKeyKKXAYWCTGWEKEA-UHFFFAOYSA-N
XLogP4.95
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 155738728) is 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1nc2c(-c3ccc(Cl)c(F)c3)cccn2c1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is KKXAYWCTGWEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O2S/c1-3-36(34,35)21-17(20-28-15-10-16(22(25,26)27)30-31-19(15)32(20)2)33-8-4-5-12(18(33)29-21)11-6-7-13(23)14(24)9-11/h4-10H,3H2,1-2H3.
What are the key properties of 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 538.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(4-chloro-3-fluorophenyl)-2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 155738728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).