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

C14H13ClF3N5O2S — CID 137301792

IUPAC2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1ccc(Cl)nc1N1N=c2nc(C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C14H13ClF3N5O2S/c1-3-26(24,25)9-4-5-10(15)20-12(9)23-7(2)6-8-11(22-23)21-13(19-8)14(16,17)18/h4-7H,3H2,1-2H3,(H,19,21,22)
InChIKeyIZHRYDQRUYDOGW-UHFFFAOYSA-N
MW407.81 g/mol
LogP1.49
Rot. Bonds3

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

2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine (PubChem CID 137301792) has the molecular formula C14H13ClF3N5O2S and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
PubChem CID137301792
Molecular FormulaC14H13ClF3N5O2S
Molecular Weight407.81 g/mol
Exact Mass407.04
IUPAC Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1ccc(Cl)nc1N1N=c2nc(C(F)(F)F)[nH]c2=CC1C
InChIInChI=1S/C14H13ClF3N5O2S/c1-3-26(24,25)9-4-5-10(15)20-12(9)23-7(2)6-8-11(22-23)21-13(19-8)14(16,17)18/h4-7H,3H2,1-2H3,(H,19,21,22)
InChIKeyIZHRYDQRUYDOGW-UHFFFAOYSA-N
XLogP1.49
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
The IUPAC name of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine (CID 137301792) is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine.
What is the SMILES notation for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
The canonical SMILES for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine is CCS(=O)(=O)c1ccc(Cl)nc1N1N=c2nc(C(F)(F)F)[nH]c2=CC1C.
What is the InChIKey of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
The InChIKey is IZHRYDQRUYDOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5O2S/c1-3-26(24,25)9-4-5-10(15)20-12(9)23-7(2)6-8-11(22-23)21-13(19-8)14(16,17)18/h4-7H,3H2,1-2H3,(H,19,21,22).
What are the key properties of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine?
2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine has a molecular weight of 407.81 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine is sourced from PubChem (CID 137301792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).