N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride

C30H29ClF2N6O — CID 166632463

About N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride

N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride (PubChem CID 166632463) has the molecular formula C30H29ClF2N6O and a molecular weight of 563.05 g/mol. Its IUPAC name is N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride
• PubChem CID: 166632463
• Molecular Formula: C30H29ClF2N6O
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride
• SMILES: Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12.Cl
• InChI: InChI=1S/C30H28F2N6O.ClH/c1-20-5-6-22(16-21(20)7-9-24-19-33-28-4-3-11-34-38(24)28)29(39)35-23-8-10-25-26(17-23)30(31,32)18-27(25)37-14-12-36(2)13-15-37;/h3-6,8,10-11,16-17,19,27H,12-15,18H2,1-2H3,(H,35,39);1H/t27-;/m0./s1
• InChIKey: UZZOTANVAFIABG-YCBFMBTMSA-N
• XLogP: 4.90
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	4.90
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-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride?

The IUPAC name of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride (CID 166632463) is N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride.

What is the SMILES notation for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride?

The canonical SMILES for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12.Cl.

What is the InChIKey of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride?

The InChIKey is UZZOTANVAFIABG-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H28F2N6O.ClH/c1-20-5-6-22(16-21(20)7-9-24-19-33-28-4-3-11-34-38(24)28)29(39)35-23-8-10-25-26(17-23)30(31,32)18-27(25)37-14-12-36(2)13-15-37;/h3-6,8,10-11,16-17,19,27H,12-15,18H2,1-2H3,(H,35,39);1H/t27-;/m0./s1.

What are the key properties of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride?

N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride has a molecular weight of 563.05 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 166632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).