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

C22H18F3N7O — CID 86763299

IUPAC3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-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)c(C)nc32)c(F)c1F
InChIInChI=1S/C22H18F3N7O/c1-9-5-6-11(15(25)14(9)24)8-32-20-12(7-13(23)10(2)26-20)16(31-32)18-27-19-17(29-30-18)22(3,4)21(33)28-19/h5-7H,8H2,1-4H3,(H,27,28,30,33)
InChIKeyWGWCCZVXGDNGEH-UHFFFAOYSA-N
MW453.43 g/mol
LogP3.60
Rot. Bonds3

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

3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 86763299) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID86763299
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-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)c(C)nc32)c(F)c1F
InChIInChI=1S/C22H18F3N7O/c1-9-5-6-11(15(25)14(9)24)8-32-20-12(7-13(23)10(2)26-20)16(31-32)18-27-19-17(29-30-18)22(3,4)21(33)28-19/h5-7H,8H2,1-4H3,(H,27,28,30,33)
InChIKeyWGWCCZVXGDNGEH-UHFFFAOYSA-N
XLogP3.60
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 86763299) is 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-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-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-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)c(C)nc32)c(F)c1F.
What is the InChIKey of 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is WGWCCZVXGDNGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-9-5-6-11(15(25)14(9)24)8-32-20-12(7-13(23)10(2)26-20)16(31-32)18-27-19-17(29-30-18)22(3,4)21(33)28-19/h5-7H,8H2,1-4H3,(H,27,28,30,33).
What are the key properties of 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 453.43 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,3-difluoro-4-methylphenyl)methyl]-5-fluoro-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 86763299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).