4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C29H30F2N8 — CID 175154911

About 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 175154911) has the molecular formula C29H30F2N8 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 175154911
• Molecular Formula: C29H30F2N8
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.26
• IUPAC Name: 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: CN1CCN(n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCCC(N)C4)cc(-c4ccccc4)nc32)C(F)C1
• InChI: InChI=1S/C29H30F2N8/c1-36-12-13-38(26(31)18-36)39-28(20-9-10-21(16-32)23(30)14-20)35-27-25(37-11-5-8-22(33)17-37)15-24(34-29(27)39)19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,22,26H,5,8,11-13,17-18,33H2,1H3
• InChIKey: ZFUZGIWLIVEDFB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 175154911) is 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is CN1CCN(n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCCC(N)C4)cc(-c4ccccc4)nc32)C(F)C1.

What is the InChIKey of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The InChIKey is ZFUZGIWLIVEDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8/c1-36-12-13-38(26(31)18-36)39-28(20-9-10-21(16-32)23(30)14-20)35-27-25(37-11-5-8-22(33)17-37)15-24(34-29(27)39)19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,22,26H,5,8,11-13,17-18,33H2,1H3.

What are the key properties of 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 528.61 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 175154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).