3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine

C19H17F2N8OP — CID 163920046

IUPAC3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
SMILESCP(C)(=O)Cn1cc(-c2cnc3nnn(C(F)(F)c4ccc5cccn5c4)c3n2)cn1
InChIInChI=1S/C19H17F2N8OP/c1-31(2,30)12-28-10-13(8-23-28)16-9-22-17-18(24-16)29(26-25-17)19(20,21)14-5-6-15-4-3-7-27(15)11-14/h3-11H,12H2,1-2H3
InChIKeyJTZUQILSLKLKNM-UHFFFAOYSA-N
MW442.37 g/mol
LogP3.52
Rot. Bonds5

About 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine

3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine (PubChem CID 163920046) has the molecular formula C19H17F2N8OP and a molecular weight of 442.37 g/mol. Its IUPAC name is 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
PubChem CID163920046
Molecular FormulaC19H17F2N8OP
Molecular Weight442.37 g/mol
Exact Mass442.12
IUPAC Name3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
SMILESCP(C)(=O)Cn1cc(-c2cnc3nnn(C(F)(F)c4ccc5cccn5c4)c3n2)cn1
InChIInChI=1S/C19H17F2N8OP/c1-31(2,30)12-28-10-13(8-23-28)16-9-22-17-18(24-16)29(26-25-17)19(20,21)14-5-6-15-4-3-7-27(15)11-14/h3-11H,12H2,1-2H3
InChIKeyJTZUQILSLKLKNM-UHFFFAOYSA-N
XLogP3.52
TPSA95.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 146941810
5-(3-dimethylphosphorylphenyl)-3-(2-indolizin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazine
CID 163825865
5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine
CID 163933665
1-[[[4-[3-[difluoro(quinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]phenyl]-methylphosphoryl]methyl]-6-[2-[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]quinolin-1-ium
CID 175621845
3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[difluoro(indolizin-6-yl)methyl]-6-[4-[ethyl(methoxy)phosphoryl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro(indolizin-6-yl)methyl]-6-[3-[methoxy(methyl)phosphoryl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine;3-[(3-fluoroindolizin-6-yl)methyl]-5-[4-[methoxy(methyl)phosphoryl]phenyl]triazolo[4,5-b]pyrazine;6-[[5-[methoxy(methyl)phosphoryl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[1-[5-[4-[methyl(propan-2-yloxy)phosphoryl]phenyl]triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 163920044
3-diazenyl-6-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]-N-(indolizin-6-ylmethyl)pyrazin-2-amine;N-(4-dimethylphosphoryl-3-fluorophenyl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine;6-[[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;5-(3-dimethylphosphorylphenyl)-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine;N-(4-dimethylphosphorylphenyl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine;6-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 163499522
5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine
CID 163920050
2-[4-[3-(imidazo[1,2-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile
CID 53261693
methanesulfonic acid;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 24852079
8-bromo-2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 115404975
3-(7H-cyclopenta[b]pyridin-5-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 147969471
6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline
CID 59341841

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The IUPAC name of 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine (CID 163920046) is 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine.
What is the SMILES notation for 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The canonical SMILES for 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine is CP(C)(=O)Cn1cc(-c2cnc3nnn(C(F)(F)c4ccc5cccn5c4)c3n2)cn1.
What is the InChIKey of 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The InChIKey is JTZUQILSLKLKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N8OP/c1-31(2,30)12-28-10-13(8-23-28)16-9-22-17-18(24-16)29(26-25-17)19(20,21)14-5-6-15-4-3-7-27(15)11-14/h3-11H,12H2,1-2H3.
What are the key properties of 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine has a molecular weight of 442.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine is sourced from PubChem (CID 163920046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).