3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine

C32H26F12N10O4 — CID 153370724

IUPAC3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine
SMILESCCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)nn12.CCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)nn12
InChIInChI=1S/2C16H13F6N5O2/c2*1-3-28-16(21,22)14-25-24-12-5-4-11(26-27(12)14)9-6-10(17)13(23-7-9)29-8(2)15(18,19)20/h2*4-8H,3H2,1-2H3/t2*8-/m10/s1
InChIKeyKTYYFZMMUJROKO-RMTNWKGQSA-N
MW842.60 g/mol
LogP7.48
Rot. Bonds12

About 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine

3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine (PubChem CID 153370724) has the molecular formula C32H26F12N10O4 and a molecular weight of 842.60 g/mol. Its IUPAC name is 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine.

Molecular Properties

Compound Name3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine
PubChem CID153370724
Molecular FormulaC32H26F12N10O4
Molecular Weight842.60 g/mol
Exact Mass842.19
IUPAC Name3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine
SMILESCCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)nn12.CCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)nn12
InChIInChI=1S/2C16H13F6N5O2/c2*1-3-28-16(21,22)14-25-24-12-5-4-11(26-27(12)14)9-6-10(17)13(23-7-9)29-8(2)15(18,19)20/h2*4-8H,3H2,1-2H3/t2*8-/m10/s1
InChIKeyKTYYFZMMUJROKO-RMTNWKGQSA-N
XLogP7.48
TPSA148.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.60
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine?
The IUPAC name of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine (CID 153370724) is 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine.
What is the SMILES notation for 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine?
The canonical SMILES for 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine is CCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)nn12.CCOC(F)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)nn12.
What is the InChIKey of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine?
The InChIKey is KTYYFZMMUJROKO-RMTNWKGQSA-N. The full InChI is InChI=1S/2C16H13F6N5O2/c2*1-3-28-16(21,22)14-25-24-12-5-4-11(26-27(12)14)9-6-10(17)13(23-7-9)29-8(2)15(18,19)20/h2*4-8H,3H2,1-2H3/t2*8-/m10/s1.
What are the key properties of 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine?
3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine has a molecular weight of 842.60 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[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-b]pyridazine is sourced from PubChem (CID 153370724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).