4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C23H20F2N6O — CID 91475690

About 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one

4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 91475690) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
• PubChem CID: 91475690
• Molecular Formula: C23H20F2N6O
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.17
• IUPAC Name: 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2cccc(F)c2C1/C=N/c1ccc(N2CCN(c3ncccn3)CC2)c(F)c1
• InChI: InChI=1S/C23H20F2N6O/c24-17-3-1-4-19-21(17)16(22(32)29-19)14-28-15-5-6-20(18(25)13-15)30-9-11-31(12-10-30)23-26-7-2-8-27-23/h1-8,13-14,16H,9-12H2,(H,29,32)/b28-14+
• InChIKey: FBVRIFNPWTWYEG-CCVNUDIWSA-N
• XLogP: 3.52
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?

The IUPAC name of 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 91475690) is 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is O=C1Nc2cccc(F)c2C1/C=N/c1ccc(N2CCN(c3ncccn3)CC2)c(F)c1.

What is the InChIKey of 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?

The InChIKey is FBVRIFNPWTWYEG-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H20F2N6O/c24-17-3-1-4-19-21(17)16(22(32)29-19)14-28-15-5-6-20(18(25)13-15)30-9-11-31(12-10-30)23-26-7-2-8-27-23/h1-8,13-14,16H,9-12H2,(H,29,32)/b28-14+.

What are the key properties of 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one?

4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 434.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 91475690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).