(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate

C34H44Br2F3N7O7S — CID 157391785

About (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate

(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate (PubChem CID 157391785) has the molecular formula C34H44Br2F3N7O7S and a molecular weight of 911.64 g/mol. Its IUPAC name is (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
• PubChem CID: 157391785
• Molecular Formula: C34H44Br2F3N7O7S
• Molecular Weight: 911.64 g/mol
• Exact Mass: 909.13
• IUPAC Name: (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(Br)cc23)CC1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F
• InChI: InChI=1S/C16H21BrN4O2.C10H19NO2.C8H4BrF3N2O3S/c1-16(2,3)23-15(22)20-8-6-19(7-9-20)13-4-5-18-21-11-12(17)10-14(13)21;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12/h4-5,10-11H,6-9H2,1-3H3;4-8H2,1-3H3;1-4H
• InChIKey: BMBZSIKRVZCYDR-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 140.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.64
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?

The IUPAC name of (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate (CID 157391785) is (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate.

What is the SMILES notation for (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?

The canonical SMILES for (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(Br)cc23)CC1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F.

What is the InChIKey of (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?

The InChIKey is BMBZSIKRVZCYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2.C10H19NO2.C8H4BrF3N2O3S/c1-16(2,3)23-15(22)20-8-6-19(7-9-20)13-4-5-18-21-11-12(17)10-14(13)21;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12/h4-5,10-11H,6-9H2,1-3H3;4-8H2,1-3H3;1-4H.

What are the key properties of (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?

(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate has a molecular weight of 911.64 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;tert-butyl 4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate is sourced from PubChem (CID 157391785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).