6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C₂₁H₁₃F₂IN₄O — CID 122535088

About 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 122535088) has the molecular formula C₂₁H₁₃F₂IN₄O and a molecular weight of 502.26 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 122535088
• Molecular Formula: C₂₁H₁₃F₂IN₄O
• Molecular Weight: 502.26 g/mol
• Exact Mass: 502.01
• IUPAC Name: 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: O=C1c2cccnc2CN1Cc1c(F)cc(-c2ccc3nn(I)cc3c2)cc1F
• InChI: InChI=1S/C21H13F2IN4O/c22-17-7-13(12-3-4-19-14(6-12)9-28(24)26-19)8-18(23)16(17)10-27-11-20-15(21(27)29)2-1-5-25-20/h1-9H,10-11H2
• InChIKey: ISUNRPJFJCLDPD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.26
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 122535088) is 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2CN1Cc1c(F)cc(-c2ccc3nn(I)cc3c2)cc1F.

What is the InChIKey of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is ISUNRPJFJCLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2IN4O/c22-17-7-13(12-3-4-19-14(6-12)9-28(24)26-19)8-18(23)16(17)10-27-11-20-15(21(27)29)2-1-5-25-20/h1-9H,10-11H2.

What are the key properties of 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 502.26 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,6-difluoro-4-(2-iodoindazol-5-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122535088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122535088 — identifiers, structure, computed properties (public domain)

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