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

C17H16F3N5O2S — CID 122423564

IUPAC6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1ccc(C2CC2)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H16F3N5O2S/c1-3-28(26,27)12-7-6-10(9-4-5-9)21-14(12)16-22-11-8-13(17(18,19)20)23-24-15(11)25(16)2/h6-9H,3-5H2,1-2H3
InChIKeyGFHJTWNULZOZGJ-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.12
Rot. Bonds4

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

6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (PubChem CID 122423564) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
PubChem CID122423564
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1ccc(C2CC2)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H16F3N5O2S/c1-3-28(26,27)12-7-6-10(9-4-5-9)21-14(12)16-22-11-8-13(17(18,19)20)23-24-15(11)25(16)2/h6-9H,3-5H2,1-2H3
InChIKeyGFHJTWNULZOZGJ-UHFFFAOYSA-N
XLogP3.12
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine (CID 122423564) is 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1ccc(C2CC2)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
The InChIKey is GFHJTWNULZOZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-3-28(26,27)12-7-6-10(9-4-5-9)21-14(12)16-22-11-8-13(17(18,19)20)23-24-15(11)25(16)2/h6-9H,3-5H2,1-2H3.
What are the key properties of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine?
6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine has a molecular weight of 411.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 122423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).