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

C33H30F10N10O4 — CID 153370793

IUPAC3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)COC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)cn12.COCc1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)nn12
InChIInChI=1S/C18H17F6N5O2.C15H13F4N5O2/c1-9(2)8-30-18(23,24)16-28-27-14-6-25-13(7-29(14)16)11-4-12(19)15(26-5-11)31-10(3)17(20,21)22;1-8(15(17,18)19)26-14-10(16)5-9(6-20-14)11-3-4-12-21-22-13(7-25-2)24(12)23-11/h4-7,9-10H,8H2,1-3H3;3-6,8H,7H2,1-2H3/t10-;8-/m01/s1
InChIKeySFTUALKMCGNLCX-ITPKIXQESA-N
MW820.65 g/mol
LogP7.18
Rot. Bonds12

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

3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 153370793) has the molecular formula C33H30F10N10O4 and a molecular weight of 820.65 g/mol. Its IUPAC name is 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID153370793
Molecular FormulaC33H30F10N10O4
Molecular Weight820.65 g/mol
Exact Mass820.23
IUPAC Name3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)COC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)cn12.COCc1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)nn12
InChIInChI=1S/C18H17F6N5O2.C15H13F4N5O2/c1-9(2)8-30-18(23,24)16-28-27-14-6-25-13(7-29(14)16)11-4-12(19)15(26-5-11)31-10(3)17(20,21)22;1-8(15(17,18)19)26-14-10(16)5-9(6-20-14)11-3-4-12-21-22-13(7-25-2)24(12)23-11/h4-7,9-10H,8H2,1-3H3;3-6,8H,7H2,1-2H3/t10-;8-/m01/s1
InChIKeySFTUALKMCGNLCX-ITPKIXQESA-N
XLogP7.18
TPSA148.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.65
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-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
US10399985, Example 36
CID 118288233
US10399985, Example 45
CID 122693993
Prax-562
CID 147075611
US10399985, Example 35
CID 118278137
US10399985, Example 32
CID 118278218
US10399985, Example 34
CID 118278242
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-4-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 44413420
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
CID 18406910
7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-(pyridin-2-yl)pyrazolo[1,5-d][1,2,4]triazine
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
CID 66787433

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 153370793) is 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)COC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)cn12.COCc1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)nn12.
What is the InChIKey of 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SFTUALKMCGNLCX-ITPKIXQESA-N. The full InChI is InChI=1S/C18H17F6N5O2.C15H13F4N5O2/c1-9(2)8-30-18(23,24)16-28-27-14-6-25-13(7-29(14)16)11-4-12(19)15(26-5-11)31-10(3)17(20,21)22;1-8(15(17,18)19)26-14-10(16)5-9(6-20-14)11-3-4-12-21-22-13(7-25-2)24(12)23-11/h4-7,9-10H,8H2,1-3H3;3-6,8H,7H2,1-2H3/t10-;8-/m01/s1.
What are the key properties of 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 820.65 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 153370793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).