3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane

C68H60F13N19O3 — CID 158799118

IUPAC3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane
SMILESC.CC(F)(F)c1nnc2ccc(-c3ccc(C4(C#N)CC4)c(F)c3)nn12.CC(F)(F)c1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nn12.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(C)(F)F)n2n1
InChIInChI=1S/C18H15F2N5.C18H20F2N4O2.C17H12F3N5.C14H9F6N5O.CH4/c1-11-9-12(18(10-21)7-8-18)3-4-13(11)14-5-6-15-22-23-16(17(2,19)20)25(15)24-14;1-17(2,26-5)11-6-7-12(14(10-11)25-4)13-8-9-15-21-22-16(18(3,19)20)24(15)23-13;1-16(19,20)15-23-22-14-5-4-13(24-25(14)15)10-2-3-11(12(18)8-10)17(9-21)6-7-17;1-13(16,17)12-23-22-10-3-2-9(24-25(10)12)7-4-8(15)11(21-5-7)26-6-14(18,19)20;/h3-6,9H,7-8H2,1-2H3;6-10H,1-5H3;2-5,8H,6-7H2,1H3;2-5H,6H2,1H3;1H4
InChIKeyITGGCQFSYNAQOM-UHFFFAOYSA-N
MW1438.33 g/mol
LogP15.17
Rot. Bonds15

About 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane

3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane (PubChem CID 158799118) has the molecular formula C68H60F13N19O3 and a molecular weight of 1438.33 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane
PubChem CID158799118
Molecular FormulaC68H60F13N19O3
Molecular Weight1438.33 g/mol
Exact Mass1437.49
IUPAC Name3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane
SMILESC.CC(F)(F)c1nnc2ccc(-c3ccc(C4(C#N)CC4)c(F)c3)nn12.CC(F)(F)c1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nn12.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(C)(F)F)n2n1
InChIInChI=1S/C18H15F2N5.C18H20F2N4O2.C17H12F3N5.C14H9F6N5O.CH4/c1-11-9-12(18(10-21)7-8-18)3-4-13(11)14-5-6-15-22-23-16(17(2,19)20)25(15)24-14;1-17(2,26-5)11-6-7-12(14(10-11)25-4)13-8-9-15-21-22-16(18(3,19)20)24(15)23-13;1-16(19,20)15-23-22-14-5-4-13(24-25(14)15)10-2-3-11(12(18)8-10)17(9-21)6-7-17;1-13(16,17)12-23-22-10-3-2-9(24-25(10)12)7-4-8(15)11(21-5-7)26-6-14(18,19)20;/h3-6,9H,7-8H2,1-2H3;6-10H,1-5H3;2-5,8H,6-7H2,1H3;2-5H,6H2,1H3;1H4
InChIKeyITGGCQFSYNAQOM-UHFFFAOYSA-N
XLogP15.17
TPSA260.48 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.33
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane (CID 158799118) is 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane is C.CC(F)(F)c1nnc2ccc(-c3ccc(C4(C#N)CC4)c(F)c3)nn12.CC(F)(F)c1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nn12.COc1cc(C(C)(C)OC)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.Cc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane?
The InChIKey is ITGGCQFSYNAQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5.C18H20F2N4O2.C17H12F3N5.C14H9F6N5O.CH4/c1-11-9-12(18(10-21)7-8-18)3-4-13(11)14-5-6-15-22-23-16(17(2,19)20)25(15)24-14;1-17(2,26-5)11-6-7-12(14(10-11)25-4)13-8-9-15-21-22-16(18(3,19)20)24(15)23-13;1-16(19,20)15-23-22-14-5-4-13(24-25(14)15)10-2-3-11(12(18)8-10)17(9-21)6-7-17;1-13(16,17)12-23-22-10-3-2-9(24-25(10)12)7-4-8(15)11(21-5-7)26-6-14(18,19)20;/h3-6,9H,7-8H2,1-2H3;6-10H,1-5H3;2-5,8H,6-7H2,1H3;2-5H,6H2,1H3;1H4.
What are the key properties of 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane?
3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane has a molecular weight of 1438.33 g/mol, XLogP of 15.17, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluorophenyl]cyclopropane-1-carbonitrile;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methylphenyl]cyclopropane-1-carbonitrile;methane is sourced from PubChem (CID 158799118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).