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

C33H30FN5O2 — CID 166509692

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

2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 166509692) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
• PubChem CID: 166509692
• Molecular Formula: C33H30FN5O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
• SMILES: CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ncccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
• InChI: InChI=1S/C33H30FN5O2/c1-38-15-12-22(13-16-38)20-4-6-21(7-5-20)23-8-9-24-19-39(33(41)26(24)17-23)30(27-18-25(34)10-11-29(27)40)32-36-28-3-2-14-35-31(28)37-32/h2-11,14,17-18,22,30,40H,12-13,15-16,19H2,1H3,(H,35,36,37)
• InChIKey: BOSNFPFFYSEVLM-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 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?

The IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 166509692) is 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

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

The canonical SMILES for 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ncccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.

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

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

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

2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-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 2-[(5-fluoro-2-hydroxyphenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).