5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate

C84H79BBrF12N23O9S — CID 158757163

About 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate

5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate (PubChem CID 158757163) has the molecular formula C84H79BBrF12N23O9S and a molecular weight of 1905.47 g/mol. Its IUPAC name is 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate.

Molecular Properties

• Compound Name: 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate
• PubChem CID: 158757163
• Molecular Formula: C84H79BBrF12N23O9S
• Molecular Weight: 1905.47 g/mol
• Exact Mass: 1903.52
• IUPAC Name: 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate
• SMILES: CNCCCOS(C)(=O)=O.NCCCCOc1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.NCCCOc1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.Nc1ncc(-c2ccc3ncc(-c4ccc(O)cc4)n3n2)cc1C(F)(F)F.Nc1ncc(-c2ccc3ncc(Br)n3n2)cc1C(F)(F)F.OB(O)c1ccc(O)cc1
• InChI: InChI=1S/C22H21F3N6O.C21H19F3N6O.C18H12F3N5O.C12H7BrF3N5.C6H7BO3.C5H13NO3S/c23-22(24,25)17-11-15(12-29-21(17)27)18-7-8-20-28-13-19(31(20)30-18)14-3-5-16(6-4-14)32-10-2-1-9-26;22-21(23,24)16-10-14(11-28-20(16)26)17-6-7-19-27-12-18(30(19)29-17)13-2-4-15(5-3-13)31-9-1-8-25;19-18(20,21)13-7-11(8-24-17(13)22)14-5-6-16-23-9-15(26(16)25-14)10-1-3-12(27)4-2-10;13-9-5-18-10-2-1-8(20-21(9)10)6-3-7(12(14,15)16)11(17)19-4-6;8-6-3-1-5(2-4-6)7(9)10;1-6-4-3-5-9-10(2,7)8/h3-8,11-13H,1-2,9-10,26H2,(H2,27,29);2-7,10-12H,1,8-9,25H2,(H2,26,28);1-9,27H,(H2,22,24);1-5H,(H2,17,19);1-4,8-10H;6H,3-5H2,1-2H3
• InChIKey: IOFFDYZXROLZKK-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 483.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.47
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate?

The IUPAC name of 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate (CID 158757163) is 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate.

What is the SMILES notation for 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate?

The canonical SMILES for 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate is CNCCCOS(C)(=O)=O.NCCCCOc1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.NCCCOc1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.Nc1ncc(-c2ccc3ncc(-c4ccc(O)cc4)n3n2)cc1C(F)(F)F.Nc1ncc(-c2ccc3ncc(Br)n3n2)cc1C(F)(F)F.OB(O)c1ccc(O)cc1.

What is the InChIKey of 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate?

The InChIKey is IOFFDYZXROLZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O.C21H19F3N6O.C18H12F3N5O.C12H7BrF3N5.C6H7BO3.C5H13NO3S/c23-22(24,25)17-11-15(12-29-21(17)27)18-7-8-20-28-13-19(31(20)30-18)14-3-5-16(6-4-14)32-10-2-1-9-26;22-21(23,24)16-10-14(11-28-20(16)26)17-6-7-19-27-12-18(30(19)29-17)13-2-4-15(5-3-13)31-9-1-8-25;19-18(20,21)13-7-11(8-24-17(13)22)14-5-6-16-23-9-15(26(16)25-14)10-1-3-12(27)4-2-10;13-9-5-18-10-2-1-8(20-21(9)10)6-3-7(12(14,15)16)11(17)19-4-6;8-6-3-1-5(2-4-6)7(9)10;1-6-4-3-5-9-10(2,7)8/h3-8,11-13H,1-2,9-10,26H2,(H2,27,29);2-7,10-12H,1,8-9,25H2,(H2,26,28);1-9,27H,(H2,22,24);1-5H,(H2,17,19);1-4,8-10H;6H,3-5H2,1-2H3.

What are the key properties of 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate?

5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate has a molecular weight of 1905.47 g/mol, XLogP of 13.53, 22 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(4-aminobutoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[3-[4-(3-aminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenol;5-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-3-(trifluoromethyl)pyridin-2-amine;(4-hydroxyphenyl)boronic acid;3-(methylamino)propyl methanesulfonate is sourced from PubChem (CID 158757163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).