methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate

C13H16F3N5O2 — CID 97157892

IUPACmethyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CNc1nn2c(C(F)(F)F)nnc2c(C)c1C
InChIInChI=1S/C13H16F3N5O2/c1-6(11(22)23-4)5-17-9-7(2)8(3)10-18-19-12(13(14,15)16)21(10)20-9/h6H,5H2,1-4H3,(H,17,20)/t6-/m1/s1
InChIKeyVJMLSMGIPYQAOV-ZCFIWIBFSA-N
MW331.30 g/mol
LogP1.98
Rot. Bonds4

About methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate

methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate (PubChem CID 97157892) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate
PubChem CID97157892
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Namemethyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CNc1nn2c(C(F)(F)F)nnc2c(C)c1C
InChIInChI=1S/C13H16F3N5O2/c1-6(11(22)23-4)5-17-9-7(2)8(3)10-18-19-12(13(14,15)16)21(10)20-9/h6H,5H2,1-4H3,(H,17,20)/t6-/m1/s1
InChIKeyVJMLSMGIPYQAOV-ZCFIWIBFSA-N
XLogP1.98
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate (CID 97157892) is methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate is COC(=O)[C@H](C)CNc1nn2c(C(F)(F)F)nnc2c(C)c1C.
What is the InChIKey of methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate?
The InChIKey is VJMLSMGIPYQAOV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H16F3N5O2/c1-6(11(22)23-4)5-17-9-7(2)8(3)10-18-19-12(13(14,15)16)21(10)20-9/h6H,5H2,1-4H3,(H,17,20)/t6-/m1/s1.
What are the key properties of methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate?
methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate has a molecular weight of 331.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate is sourced from PubChem (CID 97157892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).