6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

C19H14ClF3N6O2S — CID 121290917

IUPAC6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cccc(Cl)n2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H14ClF3N6O2S/c1-3-32(30,31)13-7-10(11-5-4-6-15(20)25-11)9-24-16(13)18-26-12-8-14(19(21,22)23)27-28-17(12)29(18)2/h4-9H,3H2,1-2H3
InChIKeyWUPIMUSPSLGICZ-UHFFFAOYSA-N
MW482.88 g/mol
LogP3.95
Rot. Bonds4

About 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine

6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 121290917) has the molecular formula C19H14ClF3N6O2S and a molecular weight of 482.88 g/mol. Its IUPAC name is 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID121290917
Molecular FormulaC19H14ClF3N6O2S
Molecular Weight482.88 g/mol
Exact Mass482.05
IUPAC Name6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cccc(Cl)n2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H14ClF3N6O2S/c1-3-32(30,31)13-7-10(11-5-4-6-15(20)25-11)9-24-16(13)18-26-12-8-14(19(21,22)23)27-28-17(12)29(18)2/h4-9H,3H2,1-2H3
InChIKeyWUPIMUSPSLGICZ-UHFFFAOYSA-N
XLogP3.95
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 121290917) is 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(-c2cccc(Cl)n2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is WUPIMUSPSLGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6O2S/c1-3-32(30,31)13-7-10(11-5-4-6-15(20)25-11)9-24-16(13)18-26-12-8-14(19(21,22)23)27-28-17(12)29(18)2/h4-9H,3H2,1-2H3.
What are the key properties of 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 482.88 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(6-chloro-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 121290917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).