7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one

C20H13F3IN7O — CID 87085208

About 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one

7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one (PubChem CID 87085208) has the molecular formula C20H13F3IN7O and a molecular weight of 551.27 g/mol. Its IUPAC name is 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one.

Molecular Properties

• Compound Name: 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one
• PubChem CID: 87085208
• Molecular Formula: C20H13F3IN7O
• Molecular Weight: 551.27 g/mol
• Exact Mass: 551.02
• IUPAC Name: 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one
• SMILES: O=c1[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(I)c2n1CC(F)F
• InChI: InChI=1S/C20H13F3IN7O/c21-12-6-2-1-4-10(12)8-31-19-11(5-3-7-25-19)14(29-31)17-26-16(24)15-18(27-17)28-20(32)30(15)9-13(22)23/h1-7,13H,8-9H2,(H,26,27,28,32)
• InChIKey: YXOGPIKSCXTZTL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.27
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one?

The IUPAC name of 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one (CID 87085208) is 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one.

What is the SMILES notation for 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one?

The canonical SMILES for 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one is O=c1[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(I)c2n1CC(F)F.

What is the InChIKey of 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one?

The InChIKey is YXOGPIKSCXTZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3IN7O/c21-12-6-2-1-4-10(12)8-31-19-11(5-3-7-25-19)14(29-31)17-26-16(24)15-18(27-17)28-20(32)30(15)9-13(22)23/h1-7,13H,8-9H2,(H,26,27,28,32).

What are the key properties of 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one?

7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one has a molecular weight of 551.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-difluoroethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-iodo-9H-purin-8-one is sourced from PubChem (CID 87085208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).