6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol

C19H21F2N5OS — CID 142476776

IUPAC6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol
SMILESCCSc1cc(O)c(C=C(C)C)nc1-c1nc2cc(C(C)(F)F)nnc2n1C
InChIInChI=1S/C19H21F2N5OS/c1-6-28-14-9-13(27)11(7-10(2)3)22-16(14)18-23-12-8-15(19(4,20)21)24-25-17(12)26(18)5/h7-9,27H,6H2,1-5H3
InChIKeyREDFHMOOAJYVOH-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.78
Rot. Bonds5

About 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol

6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol (PubChem CID 142476776) has the molecular formula C19H21F2N5OS and a molecular weight of 405.47 g/mol. Its IUPAC name is 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol.

Molecular Properties

Compound Name6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol
PubChem CID142476776
Molecular FormulaC19H21F2N5OS
Molecular Weight405.47 g/mol
Exact Mass405.14
IUPAC Name6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol
SMILESCCSc1cc(O)c(C=C(C)C)nc1-c1nc2cc(C(C)(F)F)nnc2n1C
InChIInChI=1S/C19H21F2N5OS/c1-6-28-14-9-13(27)11(7-10(2)3)22-16(14)18-23-12-8-15(19(4,20)21)24-25-17(12)26(18)5/h7-9,27H,6H2,1-5H3
InChIKeyREDFHMOOAJYVOH-UHFFFAOYSA-N
XLogP4.78
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol?
The IUPAC name of 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol (CID 142476776) is 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol.
What is the SMILES notation for 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol?
The canonical SMILES for 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol is CCSc1cc(O)c(C=C(C)C)nc1-c1nc2cc(C(C)(F)F)nnc2n1C.
What is the InChIKey of 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol?
The InChIKey is REDFHMOOAJYVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5OS/c1-6-28-14-9-13(27)11(7-10(2)3)22-16(14)18-23-12-8-15(19(4,20)21)24-25-17(12)26(18)5/h7-9,27H,6H2,1-5H3.
What are the key properties of 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol?
6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol has a molecular weight of 405.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazin-6-yl]-5-ethylsulfanyl-2-(2-methylprop-1-enyl)pyridin-3-ol is sourced from PubChem (CID 142476776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).