3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine

C18H16F2N9OP — CID 146941810

IUPAC3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
SMILESCP(C)(=O)Cn1cc(-c2cnc3nnn(C(F)(F)c4ccc5nccn5c4)c3n2)cn1
InChIInChI=1S/C18H16F2N9OP/c1-31(2,30)11-28-9-12(7-23-28)14-8-22-16-17(24-14)29(26-25-16)18(19,20)13-3-4-15-21-5-6-27(15)10-13/h3-10H,11H2,1-2H3
InChIKeyAHAALRQAJFXEDA-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.91
Rot. Bonds5

About 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine

3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine (PubChem CID 146941810) has the molecular formula C18H16F2N9OP and a molecular weight of 443.36 g/mol. Its IUPAC name is 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
PubChem CID146941810
Molecular FormulaC18H16F2N9OP
Molecular Weight443.36 g/mol
Exact Mass443.12
IUPAC Name3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
SMILESCP(C)(=O)Cn1cc(-c2cnc3nnn(C(F)(F)c4ccc5nccn5c4)c3n2)cn1
InChIInChI=1S/C18H16F2N9OP/c1-31(2,30)11-28-9-12(7-23-28)14-8-22-16-17(24-14)29(26-25-16)18(19,20)13-3-4-15-21-5-6-27(15)10-13/h3-10H,11H2,1-2H3
InChIKeyAHAALRQAJFXEDA-UHFFFAOYSA-N
XLogP2.91
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Savolitinib
CID 68289010
Adipiplon
CID 11198924
Pf-05180999
CID 60143346
US10399985, Example 8
CID 118278241
6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
1-{1-[8-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
CID 66802145
US10399985, Example 30
CID 118278101
3-Methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278175
US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 7
CID 118278206
US10399985, Example 17
CID 118278237

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The IUPAC name of 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine (CID 146941810) is 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine.
What is the SMILES notation for 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The canonical SMILES for 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine is CP(C)(=O)Cn1cc(-c2cnc3nnn(C(F)(F)c4ccc5nccn5c4)c3n2)cn1.
What is the InChIKey of 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
The InChIKey is AHAALRQAJFXEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N9OP/c1-31(2,30)11-28-9-12(7-23-28)14-8-22-16-17(24-14)29(26-25-16)18(19,20)13-3-4-15-21-5-6-27(15)10-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine?
3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine has a molecular weight of 443.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine is sourced from PubChem (CID 146941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).