N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide

C29H25F3N6O — CID 86764619

About N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide

N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide (PubChem CID 86764619) has the molecular formula C29H25F3N6O and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide
• PubChem CID: 86764619
• Molecular Formula: C29H25F3N6O
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide
• SMILES: CN1CCN([C@@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cnc6cccnn56)c4)ccc32)CC1
• InChI: InChI=1S/C29H25F3N6O/c1-36-11-13-37(14-12-36)26-17-29(31,32)24-16-21(6-8-23(24)26)35-28(39)20-5-9-25(30)19(15-20)4-7-22-18-33-27-3-2-10-34-38(22)27/h2-3,5-6,8-10,15-16,18,26H,11-14,17H2,1H3,(H,35,39)/t26-/m1/s1
• InChIKey: KTENNOUMMVPNBS-AREMUKBSSA-N
• XLogP: 4.30
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide?

The IUPAC name of N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide (CID 86764619) is N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide.

What is the SMILES notation for N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide?

The canonical SMILES for N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide is CN1CCN([C@@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cnc6cccnn56)c4)ccc32)CC1.

What is the InChIKey of N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide?

The InChIKey is KTENNOUMMVPNBS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H25F3N6O/c1-36-11-13-37(14-12-36)26-17-29(31,32)24-16-21(6-8-23(24)26)35-28(39)20-5-9-25(30)19(15-20)4-7-22-18-33-27-3-2-10-34-38(22)27/h2-3,5-6,8-10,15-16,18,26H,11-14,17H2,1H3,(H,35,39)/t26-/m1/s1.

What are the key properties of N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide?

N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide has a molecular weight of 530.55 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide is sourced from PubChem (CID 86764619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).