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

C20H13F4N7O — CID 56597347

IUPAC3-[5-fluoro-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4c(F)ccc(F)c4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C20H13F4N7O/c1-20(2)15-17(27-19(20)32)26-16(29-28-15)14-9-5-8(21)6-25-18(9)31(30-14)7-10-11(22)3-4-12(23)13(10)24/h3-6H,7H2,1-2H3,(H,26,27,29,32)
InChIKeyZJEBAKIUANUEJV-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.12
Rot. Bonds3

About 3-[5-fluoro-1-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 56597347) has the molecular formula C20H13F4N7O and a molecular weight of 443.36 g/mol. Its IUPAC name is 3-[5-fluoro-1-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID56597347
Molecular FormulaC20H13F4N7O
Molecular Weight443.36 g/mol
Exact Mass443.11
IUPAC Name3-[5-fluoro-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4c(F)ccc(F)c4F)c4ncc(F)cc34)nnc21
InChIInChI=1S/C20H13F4N7O/c1-20(2)15-17(27-19(20)32)26-16(29-28-15)14-9-5-8(21)6-25-18(9)31(30-14)7-10-11(22)3-4-12(23)13(10)24/h3-6H,7H2,1-2H3,(H,26,27,29,32)
InChIKeyZJEBAKIUANUEJV-UHFFFAOYSA-N
XLogP3.12
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 56597347) is 3-[5-fluoro-1-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4c(F)ccc(F)c4F)c4ncc(F)cc34)nnc21.
What is the InChIKey of 3-[5-fluoro-1-[(2,3,6-trifluorophenyl)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 ZJEBAKIUANUEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N7O/c1-20(2)15-17(27-19(20)32)26-16(29-28-15)14-9-5-8(21)6-25-18(9)31(30-14)7-10-11(22)3-4-12(23)13(10)24/h3-6H,7H2,1-2H3,(H,26,27,29,32).
What are the key properties of 3-[5-fluoro-1-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)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 443.36 g/mol, XLogP of 3.12, 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-[(2,3,6-trifluorophenyl)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 56597347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).