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

C15H12F3N5O2 — CID 133449619

IUPACmethyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc3nnc(C(F)F)n3n2)c1
InChIInChI=1S/C15H12F3N5O2/c1-25-15(24)8-2-3-10(16)9(6-8)7-19-11-4-5-12-20-21-14(13(17)18)23(12)22-11/h2-6,13H,7H2,1H3,(H,19,22)
InChIKeyMGQLORMBDGQNFF-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.60
Rot. Bonds5

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

methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate (PubChem CID 133449619) has the molecular formula C15H12F3N5O2 and a molecular weight of 351.29 g/mol. Its IUPAC name is methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
PubChem CID133449619
Molecular FormulaC15H12F3N5O2
Molecular Weight351.29 g/mol
Exact Mass351.09
IUPAC Namemethyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc3nnc(C(F)F)n3n2)c1
InChIInChI=1S/C15H12F3N5O2/c1-25-15(24)8-2-3-10(16)9(6-8)7-19-11-4-5-12-20-21-14(13(17)18)23(12)22-11/h2-6,13H,7H2,1H3,(H,19,22)
InChIKeyMGQLORMBDGQNFF-UHFFFAOYSA-N
XLogP2.60
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate
CID 133429927
methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
CID 133449615
3-(difluoromethyl)-N-(3-methylbutyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133365986
methyl 3-[[[5-(cyclopropylcarbamoyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 167979420
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565
1-[4-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 133429694
methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449651
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-3-methylbutanamide
CID 133443835
3-(difluoromethyl)-N-[2-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133366197
methyl 3-[[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449560
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate (CID 133449619) is methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2ccc3nnc(C(F)F)n3n2)c1.
What is the InChIKey of methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate?
The InChIKey is MGQLORMBDGQNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O2/c1-25-15(24)8-2-3-10(16)9(6-8)7-19-11-4-5-12-20-21-14(13(17)18)23(12)22-11/h2-6,13H,7H2,1H3,(H,19,22).
What are the key properties of methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate?
methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate has a molecular weight of 351.29 g/mol, XLogP of 2.60, 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]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).