(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C₈₁H₈₇BBr₃F₇N₂₂O₅S — CID 158638044

About (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158638044) has the molecular formula C₈₁H₈₇BBr₃F₇N₂₂O₅S and a molecular weight of 1864.31 g/mol. Its IUPAC name is (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158638044
• Molecular Formula: C₈₁H₈₇BBr₃F₇N₂₂O₅S
• Molecular Weight: 1864.31 g/mol
• Exact Mass: 1860.45
• IUPAC Name: (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(F)cnn4cc(Br)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F
• InChI: InChI=1S/C23H22BrF2N7.C23H23BrFN7.C17H21FN4.C10H17BN2O2.C8H4BrF3N2O3S/c1-23(27,15-2-4-18(25)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(26)13-30-33-14-17(24)10-20(21)33;1-23(26,16-2-4-19(25)5-3-16)17-13-27-22(28-14-17)31-10-8-30(9-11-31)20-6-7-29-32-15-18(24)12-21(20)32;1-17(19,13-5-7-15(18)8-6-13)14-11-20-16(21-12-14)22-9-3-2-4-10-22;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12/h2-5,10-14H,6-9,27H2,1H3;2-7,12-15H,8-11,26H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;6-7H,1-5H3;1-4H/t2*23-;17-;;/m000../s1
• InChIKey: IAACJMIHJOHTDD-USZBCYSASA-N
• XLogP: 13.16
• TPSA: 303.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.31
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158638044) is (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(F)cnn4cc(Br)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(Oc1ccnn2cc(Br)cc12)C(F)(F)F.

What is the InChIKey of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is IAACJMIHJOHTDD-USZBCYSASA-N. The full InChI is InChI=1S/C23H22BrF2N7.C23H23BrFN7.C17H21FN4.C10H17BN2O2.C8H4BrF3N2O3S/c1-23(27,15-2-4-18(25)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(26)13-30-33-14-17(24)10-20(21)33;1-23(26,16-2-4-19(25)5-3-16)17-13-27-22(28-14-17)31-10-8-30(9-11-31)20-6-7-29-32-15-18(24)12-21(20)32;1-17(19,13-5-7-15(18)8-6-13)14-11-20-16(21-12-14)22-9-3-2-4-10-22;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-5-3-6-7(1-2-13-14(6)4-5)17-18(15,16)8(10,11)12/h2-5,10-14H,6-9,27H2,1H3;2-7,12-15H,8-11,26H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;6-7H,1-5H3;1-4H/t2*23-;17-;;/m000../s1.

What are the key properties of (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1864.31 g/mol, XLogP of 13.16, 14 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-(6-bromo-3-fluoropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(6-bromopyrrolo[1,2-b]pyridazin-4-yl) trifluoromethanesulfonate;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158638044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158638044 — identifiers, structure, computed properties (public domain)

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