[2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate

C19H15F3N8O3 — CID 142744938

IUPAC[2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(-c2ccc3nnc(CC4(OC(=O)C(F)(F)F)CNc5ncccc5O4)n3n2)cn1
InChIInChI=1S/C19H15F3N8O3/c1-29-9-11(8-25-29)12-4-5-14-26-27-15(30(14)28-12)7-18(33-17(31)19(20,21)22)10-24-16-13(32-18)3-2-6-23-16/h2-6,8-9H,7,10H2,1H3,(H,23,24)
InChIKeyZGMPQQSNFDINOY-UHFFFAOYSA-N
MW460.38 g/mol
LogP1.77
Rot. Bonds4

About [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate

[2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 142744938) has the molecular formula C19H15F3N8O3 and a molecular weight of 460.38 g/mol. Its IUPAC name is [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID142744938
Molecular FormulaC19H15F3N8O3
Molecular Weight460.38 g/mol
Exact Mass460.12
IUPAC Name[2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(-c2ccc3nnc(CC4(OC(=O)C(F)(F)F)CNc5ncccc5O4)n3n2)cn1
InChIInChI=1S/C19H15F3N8O3/c1-29-9-11(8-25-29)12-4-5-14-26-27-15(30(14)28-12)7-18(33-17(31)19(20,21)22)10-24-16-13(32-18)3-2-6-23-16/h2-6,8-9H,7,10H2,1H3,(H,23,24)
InChIKeyZGMPQQSNFDINOY-UHFFFAOYSA-N
XLogP1.77
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-[2-(1,2,4-triazol-1-yl)ethoxy]-1,5-naphthyridin-4-amine
CID 57691188
4-(9-((5-fluoropyridin-3-yl)oxy)-8,9-dihydro-7H-6-oxa-1,2,2a1-triazabenzo[cd]azulen-4-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118143195
4-(9-(3,4-difluorophenoxy)-8,9-dihydro-7H-6-oxa-1,2,2a1-triazabenzo[cd]azulen-4-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146250
4-[(12S)-12-(3,4-difluorophenoxy)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995693
2-((3-(Difluoromethoxy)pyridin-2-yl)methyl)-7-(4-fluorophenyl)-8-(imidazo[l,2-a]pyridin-6-yl)-[1,2,4 triazolo[l,5-c]pyrimidin-5-amine
CID 155371229
US11376260, Example I-91S
CID 166596022
N-(3-fluoro-2-pyridinyl)-5-[6-[(3S)-1-methylpyrrolidin-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-amine
CID 90677029
6-Methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 162649337
4-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-[(6-methyl-3-pyridinyl)oxymethyl]morpholine
CID 89914749
4-[(12R)-12-(3,4-difluorophenoxy)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118143026
US9670208, Example 113
CID 118209511
4-[(12R)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713280

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate (CID 142744938) is [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate is Cn1cc(-c2ccc3nnc(CC4(OC(=O)C(F)(F)F)CNc5ncccc5O4)n3n2)cn1.
What is the InChIKey of [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZGMPQQSNFDINOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O3/c1-29-9-11(8-25-29)12-4-5-14-26-27-15(30(14)28-12)7-18(33-17(31)19(20,21)22)10-24-16-13(32-18)3-2-6-23-16/h2-6,8-9H,7,10H2,1H3,(H,23,24).
What are the key properties of [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate?
[2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 460.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142744938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).