3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C21H17F2N7O — CID 71621682

IUPAC3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCc1ccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)c(F)c1
InChIInChI=1S/C21H17F2N7O/c1-10-4-5-11(14(23)6-10)9-30-19-13(7-12(22)8-24-19)15(29-30)17-25-18-16(27-28-17)21(2,3)20(31)26-18/h4-8H,9H2,1-3H3,(H,25,26,28,31)
InChIKeyJSWYKVFQCZUILL-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.15
Rot. Bonds3

About 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 71621682) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID71621682
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCc1ccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)c(F)c1
InChIInChI=1S/C21H17F2N7O/c1-10-4-5-11(14(23)6-10)9-30-19-13(7-12(22)8-24-19)15(29-30)17-25-18-16(27-28-17)21(2,3)20(31)26-18/h4-8H,9H2,1-3H3,(H,25,26,28,31)
InChIKeyJSWYKVFQCZUILL-UHFFFAOYSA-N
XLogP3.15
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71621682) is 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is Cc1ccc(Cn2nc(-c3nnc4c(n3)NC(=O)C4(C)C)c3cc(F)cnc32)c(F)c1.
What is the InChIKey of 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is JSWYKVFQCZUILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c1-10-4-5-11(14(23)6-10)9-30-19-13(7-12(22)8-24-19)15(29-30)17-25-18-16(27-28-17)21(2,3)20(31)26-18/h4-8H,9H2,1-3H3,(H,25,26,28,31).
What are the key properties of 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 421.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[(2-fluoro-4-methylphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 71621682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).