6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one

C23H19FN4O6 — CID 166076613

About 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one

6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one (PubChem CID 166076613) has the molecular formula C23H19FN4O6 and a molecular weight of 466.43 g/mol. Its IUPAC name is 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 166076613
• Molecular Formula: C23H19FN4O6
• Molecular Weight: 466.43 g/mol
• Exact Mass: 466.13
• IUPAC Name: 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
• SMILES: Cc1cc(-c2cccc3nn(C(O)(O)O)cc23)cc(F)c1CN1C(=O)c2cccnc2C1(O)O
• InChI: InChI=1S/C23H19FN4O6/c1-12-8-13(14-4-2-6-19-17(14)11-28(26-19)23(32,33)34)9-18(24)16(12)10-27-21(29)15-5-3-7-25-20(15)22(27,30)31/h2-9,11,30-34H,10H2,1H3
• InChIKey: LIDAOUFQGJHFAN-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 152.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.43
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one (CID 166076613) is 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one is Cc1cc(-c2cccc3nn(C(O)(O)O)cc23)cc(F)c1CN1C(=O)c2cccnc2C1(O)O.

What is the InChIKey of 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?

The InChIKey is LIDAOUFQGJHFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O6/c1-12-8-13(14-4-2-6-19-17(14)11-28(26-19)23(32,33)34)9-18(24)16(12)10-27-21(29)15-5-3-7-25-20(15)22(27,30)31/h2-9,11,30-34H,10H2,1H3.

What are the key properties of 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?

6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one has a molecular weight of 466.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166076613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).