5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol

C18H18F3N5O3S — CID 137315755

IUPAC5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol
SMILESCCS(=O)(=O)c1cc(O)c(C=C(C)C)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H18F3N5O3S/c1-5-30(28,29)13-8-12(27)10(6-9(2)3)22-15(13)17-23-11-7-14(18(19,20)21)24-25-16(11)26(17)4/h6-8,27H,5H2,1-4H3
InChIKeyQCBVDBNRLDFBNW-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.37
Rot. Bonds4

About 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol

5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol (PubChem CID 137315755) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol
PubChem CID137315755
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol
SMILESCCS(=O)(=O)c1cc(O)c(C=C(C)C)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H18F3N5O3S/c1-5-30(28,29)13-8-12(27)10(6-9(2)3)22-15(13)17-23-11-7-14(18(19,20)21)24-25-16(11)26(17)4/h6-8,27H,5H2,1-4H3
InChIKeyQCBVDBNRLDFBNW-UHFFFAOYSA-N
XLogP3.37
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol?
The IUPAC name of 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol (CID 137315755) is 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol.
What is the SMILES notation for 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol?
The canonical SMILES for 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol is CCS(=O)(=O)c1cc(O)c(C=C(C)C)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol?
The InChIKey is QCBVDBNRLDFBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-5-30(28,29)13-8-12(27)10(6-9(2)3)22-15(13)17-23-11-7-14(18(19,20)21)24-25-16(11)26(17)4/h6-8,27H,5H2,1-4H3.
What are the key properties of 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol?
5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol has a molecular weight of 441.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(2-methylprop-1-enyl)-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-ol is sourced from PubChem (CID 137315755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).