3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine

C34H32F12N10O4 — CID 153370804

IUPAC3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.CCOC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)c(C)n12.COC(F)(F)c1nnc2cc(C)c(-c3cnc(OCC(F)(F)F)c(F)c3)nn12
InChIInChI=1S/C17H15F6N5O2.C15H11F6N5O2.C2H6/c1-4-29-17(22,23)15-27-26-12-7-24-13(8(2)28(12)15)10-5-11(18)14(25-6-10)30-9(3)16(19,20)21;1-7-3-10-23-24-13(15(20,21)27-2)26(10)25-11(7)8-4-9(16)12(22-5-8)28-6-14(17,18)19;1-2/h5-7,9H,4H2,1-3H3;3-5H,6H2,1-2H3;1-2H3/t9-;;/m0../s1
InChIKeySOOULNPFEMLZIW-WWPIYYJJSA-N
MW872.67 g/mol
LogP8.35
Rot. Bonds11

About 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine

3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 153370804) has the molecular formula C34H32F12N10O4 and a molecular weight of 872.67 g/mol. Its IUPAC name is 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID153370804
Molecular FormulaC34H32F12N10O4
Molecular Weight872.67 g/mol
Exact Mass872.24
IUPAC Name3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.CCOC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)c(C)n12.COC(F)(F)c1nnc2cc(C)c(-c3cnc(OCC(F)(F)F)c(F)c3)nn12
InChIInChI=1S/C17H15F6N5O2.C15H11F6N5O2.C2H6/c1-4-29-17(22,23)15-27-26-12-7-24-13(8(2)28(12)15)10-5-11(18)14(25-6-10)30-9(3)16(19,20)21;1-7-3-10-23-24-13(15(20,21)27-2)26(10)25-11(7)8-4-9(16)12(22-5-8)28-6-14(17,18)19;1-2/h5-7,9H,4H2,1-3H3;3-5H,6H2,1-2H3;1-2H3/t9-;;/m0../s1
InChIKeySOOULNPFEMLZIW-WWPIYYJJSA-N
XLogP8.35
TPSA148.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.67
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

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US10399985, Example 36
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US10399985, Example 45
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Prax-562
CID 147075611
3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-7-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
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CID 18406914
3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methyl-8-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 52932517
7-[4-(2,6-Dimethylpyridin-3-yl)oxy-3-fluorophenyl]-3-(ethoxymethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
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4-(5-(6-(1H-Tetrazol-5-yl)pyridin-3-yl)-2-((quinolin-2-yloxy)methyl)imidazo[1,2-a]pyrazin-8-yl)morpholine
CID 86345940
WO2022090481, Example I-030
CID 164514170
3-(2-Fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-pyrazin-1-ium-1-ylpyrazolo[1,5-d][1,2,4]triazine
CID 44413421

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine (CID 153370804) is 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine is CC.CCOC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)c(C)n12.COC(F)(F)c1nnc2cc(C)c(-c3cnc(OCC(F)(F)F)c(F)c3)nn12.
What is the InChIKey of 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is SOOULNPFEMLZIW-WWPIYYJJSA-N. The full InChI is InChI=1S/C17H15F6N5O2.C15H11F6N5O2.C2H6/c1-4-29-17(22,23)15-27-26-12-7-24-13(8(2)28(12)15)10-5-11(18)14(25-6-10)30-9(3)16(19,20)21;1-7-3-10-23-24-13(15(20,21)27-2)26(10)25-11(7)8-4-9(16)12(22-5-8)28-6-14(17,18)19;1-2/h5-7,9H,4H2,1-3H3;3-5H,6H2,1-2H3;1-2H3/t9-;;/m0../s1.
What are the key properties of 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 872.67 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-methyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 153370804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).