4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate

C50H62F7N11O3S — CID 162029281

About 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate

4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate (PubChem CID 162029281) has the molecular formula C50H62F7N11O3S and a molecular weight of 1030.17 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
• PubChem CID: 162029281
• Molecular Formula: C50H62F7N11O3S
• Molecular Weight: 1030.17 g/mol
• Exact Mass: 1029.46
• IUPAC Name: 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
• SMILES: CCN1CCN(c2ccc(-c3cc4c(N5CCNC(C(F)F)C5)ccnn4c3)cc2)CC1.CCN1CCN(c2ccc(-c3cc4c(OS(=O)(=O)C(F)(F)F)ccnn4c3)cc2)CC1.FC(F)C1CCCCN1
• InChI: InChI=1S/C24H30F2N6.C20H21F3N4O3S.C6H11F2N/c1-2-29-11-13-30(14-12-29)20-5-3-18(4-6-20)19-15-23-22(7-8-28-32(23)16-19)31-10-9-27-21(17-31)24(25)26;1-2-25-9-11-26(12-10-25)17-5-3-15(4-6-17)16-13-18-19(7-8-24-27(18)14-16)30-31(28,29)20(21,22)23;7-6(8)5-3-1-2-4-9-5/h3-8,15-16,21,24,27H,2,9-14,17H2,1H3;3-8,13-14H,2,9-12H2,1H3;5-6,9H,1-4H2
• InChIKey: YVUOBFDWORYEIO-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 118.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.17
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?

The IUPAC name of 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate (CID 162029281) is 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate is CCN1CCN(c2ccc(-c3cc4c(N5CCNC(C(F)F)C5)ccnn4c3)cc2)CC1.CCN1CCN(c2ccc(-c3cc4c(OS(=O)(=O)C(F)(F)F)ccnn4c3)cc2)CC1.FC(F)C1CCCCN1.

What is the InChIKey of 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?

The InChIKey is YVUOBFDWORYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6.C20H21F3N4O3S.C6H11F2N/c1-2-29-11-13-30(14-12-29)20-5-3-18(4-6-20)19-15-23-22(7-8-28-32(23)16-19)31-10-9-27-21(17-31)24(25)26;1-2-25-9-11-26(12-10-25)17-5-3-15(4-6-17)16-13-18-19(7-8-24-27(18)14-16)30-31(28,29)20(21,22)23;7-6(8)5-3-1-2-4-9-5/h3-8,15-16,21,24,27H,2,9-14,17H2,1H3;3-8,13-14H,2,9-12H2,1H3;5-6,9H,1-4H2.

What are the key properties of 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?

4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate has a molecular weight of 1030.17 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162029281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).