6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C33H30FN5O2 — CID 166509704

About 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 166509704) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 166509704
• Molecular Formula: C33H30FN5O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.24
• IUPAC Name: 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: CN1CCC(c2ccc(-c3cnc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
• InChI: InChI=1S/C33H30FN5O2/c1-38-14-12-22(13-15-38)20-6-8-21(9-7-20)23-16-25-29(35-18-23)19-39(33(25)41)31(26-17-24(34)10-11-30(26)40)32-36-27-4-2-3-5-28(27)37-32/h2-11,16-18,22,31,40H,12-15,19H2,1H3,(H,36,37)
• InChIKey: YNWQFPTZZXNNHS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 166509704) is 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CN1CCC(c2ccc(-c3cnc4c(c3)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.

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

The InChIKey is YNWQFPTZZXNNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-38-14-12-22(13-15-38)20-6-8-21(9-7-20)23-16-25-29(35-18-23)19-39(33(25)41)31(26-17-24(34)10-11-30(26)40)32-36-27-4-2-3-5-28(27)37-32/h2-11,16-18,22,31,40H,12-15,19H2,1H3,(H,36,37).

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

6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 547.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3-[4-(1-methylpiperidin-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166509704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).