methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate

C14H19F2N5O2 — CID 133429790

IUPACmethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C14H19F2N5O2/c1-13(2,12(22)23-5)14(3,4)17-8-6-7-9-18-19-11(10(15)16)21(9)20-8/h6-7,10H,1-5H3,(H,17,20)
InChIKeyLYBWUYVVTJKKIK-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate

methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate (PubChem CID 133429790) has the molecular formula C14H19F2N5O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate
PubChem CID133429790
Molecular FormulaC14H19F2N5O2
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC Namemethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C14H19F2N5O2/c1-13(2,12(22)23-5)14(3,4)17-8-6-7-9-18-19-11(10(15)16)21(9)20-8/h6-7,10H,1-5H3,(H,17,20)
InChIKeyLYBWUYVVTJKKIK-UHFFFAOYSA-N
XLogP2.45
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate?
The IUPAC name of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate (CID 133429790) is methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate.
What is the SMILES notation for methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate?
The canonical SMILES for methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate is COC(=O)C(C)(C)C(C)(C)Nc1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate?
The InChIKey is LYBWUYVVTJKKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O2/c1-13(2,12(22)23-5)14(3,4)17-8-6-7-9-18-19-11(10(15)16)21(9)20-8/h6-7,10H,1-5H3,(H,17,20).
What are the key properties of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate?
methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate has a molecular weight of 327.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate is sourced from PubChem (CID 133429790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).