3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C31H25F10N9O4 — CID 153370862

IUPAC3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)cn12.COCc1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nn12
InChIInChI=1S/C17H14F6N4O2.C14H11F4N5O2/c1-3-28-17(22,23)15-26-25-13-5-4-10(8-27(13)15)11-6-12(18)14(24-7-11)29-9(2)16(19,20)21;1-24-6-12-21-20-11-3-2-10(22-23(11)12)8-4-9(15)13(19-5-8)25-7-14(16,17)18/h4-9H,3H2,1-2H3;2-5H,6-7H2,1H3/t9-;/m1./s1
InChIKeySQZHBUBPRJPRCJ-SBSPUUFOSA-N
MW777.58 g/mol
LogP6.76
Rot. Bonds11

About 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 153370862) has the molecular formula C31H25F10N9O4 and a molecular weight of 777.58 g/mol. Its IUPAC name is 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID153370862
Molecular FormulaC31H25F10N9O4
Molecular Weight777.58 g/mol
Exact Mass777.19
IUPAC Name3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)cn12.COCc1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nn12
InChIInChI=1S/C17H14F6N4O2.C14H11F4N5O2/c1-3-28-17(22,23)15-26-25-13-5-4-10(8-27(13)15)11-6-12(18)14(24-7-11)29-9(2)16(19,20)21;1-24-6-12-21-20-11-3-2-10(22-23(11)12)8-4-9(15)13(19-5-8)25-7-14(16,17)18/h4-9H,3H2,1-2H3;2-5H,6-7H2,1H3/t9-;/m1./s1
InChIKeySQZHBUBPRJPRCJ-SBSPUUFOSA-N
XLogP6.76
TPSA135.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.58
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

Methyl substituted pyrazole, 27
CID 23648674
Methyl substituted pyrazole, 28
CID 23648676
US10399985, Example 36
CID 118288233
Prax-562
CID 147075611
6-Methoxy-5-(1-methylpyrazol-4-yl)-3-(2-propan-2-yloxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 162657271
5-Phenyl-8-(pyridin-2-ylmethoxy)-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene
CID 9864216
3,7-Diphenyl-6-(2-pyridyl)methyloxy-1,2,4-triazolo[4,3-b]pyridazine
CID 9917995
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
3-(Cyclopropylmethyl)-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 66786131
7-[4-(2,6-Dimethylpyridin-3-yl)oxy-3-fluorophenyl]-3-(ethoxymethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66787433
3-(Cyclopropylmethyl)-7-[3-fluoro-4-[(2,6-dimethyl-3-pyridyl)oxy]phenyl]-8-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyridine
CID 70209638
4-(9-(4-fluorophenoxy)-8,9-dihydro-7H-6-oxa-1,2,2a1-triazabenzo[cd]azulen-4-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118143148

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 153370862) is 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)cn12.COCc1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nn12.
What is the InChIKey of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SQZHBUBPRJPRCJ-SBSPUUFOSA-N. The full InChI is InChI=1S/C17H14F6N4O2.C14H11F4N5O2/c1-3-28-17(22,23)15-26-25-13-5-4-10(8-27(13)15)11-6-12(18)14(24-7-11)29-9(2)16(19,20)21;1-24-6-12-21-20-11-3-2-10(22-23(11)12)8-4-9(15)13(19-5-8)25-7-14(16,17)18/h4-9H,3H2,1-2H3;2-5H,6-7H2,1H3/t9-;/m1./s1.
What are the key properties of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 777.58 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 153370862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).