2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one

C24H20F4N8O — CID 66614130

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one
SMILESO=c1[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2n1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C24H20F4N8O/c25-17-6-2-1-4-14(17)11-35-22-16(5-3-8-29-22)19(33-35)21-30-10-18-20(31-21)32-23(37)36(18)15-7-9-34(12-15)13-24(26,27)28/h1-6,8,10,15H,7,9,11-13H2,(H,30,31,32,37)
InChIKeyMGFQPKDFNGZYNP-UHFFFAOYSA-N
MW512.47 g/mol
LogP3.53
Rot. Bonds5

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one (PubChem CID 66614130) has the molecular formula C24H20F4N8O and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one
PubChem CID66614130
Molecular FormulaC24H20F4N8O
Molecular Weight512.47 g/mol
Exact Mass512.17
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one
SMILESO=c1[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2n1C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C24H20F4N8O/c25-17-6-2-1-4-14(17)11-35-22-16(5-3-8-29-22)19(33-35)21-30-10-18-20(31-21)32-23(37)36(18)15-7-9-34(12-15)13-24(26,27)28/h1-6,8,10,15H,7,9,11-13H2,(H,30,31,32,37)
InChIKeyMGFQPKDFNGZYNP-UHFFFAOYSA-N
XLogP3.53
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-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 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one (CID 66614130) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one is O=c1[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)ncc2n1C1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one?
The InChIKey is MGFQPKDFNGZYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N8O/c25-17-6-2-1-4-14(17)11-35-22-16(5-3-8-29-22)19(33-35)21-30-10-18-20(31-21)32-23(37)36(18)15-7-9-34(12-15)13-24(26,27)28/h1-6,8,10,15H,7,9,11-13H2,(H,30,31,32,37).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one?
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one has a molecular weight of 512.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-9H-purin-8-one is sourced from PubChem (CID 66614130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).