6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C26H21FN6O2S — CID 147835940

About 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 147835940) has the molecular formula C26H21FN6O2S and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 147835940
• Molecular Formula: C26H21FN6O2S
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.14
• IUPAC Name: 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: CC1(C)C(=O)N(c2ccc3[nH]ncc3c2)C(=S)N1c1ccc(CN2Cc3ncccc3C2=O)c(F)c1
• InChI: InChI=1S/C26H21FN6O2S/c1-26(2)24(35)32(17-7-8-21-16(10-17)12-29-30-21)25(36)33(26)18-6-5-15(20(27)11-18)13-31-14-22-19(23(31)34)4-3-9-28-22/h3-12H,13-14H2,1-2H3,(H,29,30)
• InChIKey: HRZXYYDIYKNABO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 147835940) is 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC1(C)C(=O)N(c2ccc3[nH]ncc3c2)C(=S)N1c1ccc(CN2Cc3ncccc3C2=O)c(F)c1.

What is the InChIKey of 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is HRZXYYDIYKNABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2S/c1-26(2)24(35)32(17-7-8-21-16(10-17)12-29-30-21)25(36)33(26)18-6-5-15(20(27)11-18)13-31-14-22-19(23(31)34)4-3-9-28-22/h3-12H,13-14H2,1-2H3,(H,29,30).

What are the key properties of 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 500.56 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-fluoro-4-[3-(1H-indazol-5-yl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 147835940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).