6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine

C23H19F5N6O2S — CID 167506602

IUPAC6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cccc(C3CC3)n2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C23H19F5N6O2S/c1-3-37(35,36)17-9-13(15-6-4-5-14(30-15)12-7-8-12)11-29-19(17)21-31-16-10-18(22(24,25)23(26,27)28)32-33-20(16)34(21)2/h4-6,9-12H,3,7-8H2,1-2H3
InChIKeyOCRBDQMRIGJQJZ-UHFFFAOYSA-N
MW538.50 g/mol
LogP4.81
Rot. Bonds6

About 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine

6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine (PubChem CID 167506602) has the molecular formula C23H19F5N6O2S and a molecular weight of 538.50 g/mol. Its IUPAC name is 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
PubChem CID167506602
Molecular FormulaC23H19F5N6O2S
Molecular Weight538.50 g/mol
Exact Mass538.12
IUPAC Name6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
SMILESCCS(=O)(=O)c1cc(-c2cccc(C3CC3)n2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C23H19F5N6O2S/c1-3-37(35,36)17-9-13(15-6-4-5-14(30-15)12-7-8-12)11-29-19(17)21-31-16-10-18(22(24,25)23(26,27)28)32-33-20(16)34(21)2/h4-6,9-12H,3,7-8H2,1-2H3
InChIKeyOCRBDQMRIGJQJZ-UHFFFAOYSA-N
XLogP4.81
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine (CID 167506602) is 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine is CCS(=O)(=O)c1cc(-c2cccc(C3CC3)n2)cnc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.
What is the InChIKey of 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?
The InChIKey is OCRBDQMRIGJQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N6O2S/c1-3-37(35,36)17-9-13(15-6-4-5-14(30-15)12-7-8-12)11-29-19(17)21-31-16-10-18(22(24,25)23(26,27)28)32-33-20(16)34(21)2/h4-6,9-12H,3,7-8H2,1-2H3.
What are the key properties of 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine?
6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine has a molecular weight of 538.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine is sourced from PubChem (CID 167506602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).