tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride

C85H100Cl2F4N16O19 — CID 157432912

About tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride

tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride (PubChem CID 157432912) has the molecular formula C85H100Cl2F4N16O19 and a molecular weight of 1796.73 g/mol. Its IUPAC name is tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride
• PubChem CID: 157432912
• Molecular Formula: C85H100Cl2F4N16O19
• Molecular Weight: 1796.73 g/mol
• Exact Mass: 1794.67
• IUPAC Name: tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride
• SMILES: C.CC(Oc1ccc2ncc(C(=O)O)n2n1)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.CCOC(=O)c1cnc2ccc(Cl)nn12.CNCCOc1ccc(F)cc1C(C)Oc1ccc2ncc(C(=O)O)n2n1.C[C@@H](O)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.C[C@H]1Oc2ccc3ncc(n3n2)C(=O)N(C)CCOc2ccc(F)cc21.Cl
• InChI: InChI=1S/C23H27FN4O6.C18H19FN4O4.C18H17FN4O3.C16H24FNO4.C9H8ClN3O2.CH4.ClH/c1-14(33-20-9-8-19-25-13-17(21(29)30)28(19)26-20)16-12-15(24)6-7-18(16)32-11-10-27(5)22(31)34-23(2,3)4;1-11(13-9-12(19)3-4-15(13)26-8-7-20-2)27-17-6-5-16-21-10-14(18(24)25)23(16)22-17;1-11-13-9-12(19)3-4-15(13)25-8-7-22(2)18(24)14-10-20-16-5-6-17(26-11)21-23(14)16;1-11(19)13-10-12(17)6-7-14(13)21-9-8-18(5)15(20)22-16(2,3)4;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;;/h6-9,12-14H,10-11H2,1-5H3,(H,29,30);3-6,9-11,20H,7-8H2,1-2H3,(H,24,25);3-6,9-11H,7-8H2,1-2H3;6-7,10-11,19H,8-9H2,1-5H3;3-5H,2H2,1H3;1H4;1H/t;;2*11-;;;/m..11.../s1
• InChIKey: ULWIQSDIQFQLTP-JPAFODRZSA-N
• XLogP: 14.47
• TPSA: 397.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.73
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride?

The IUPAC name of tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride (CID 157432912) is tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride.

What is the SMILES notation for tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride?

The canonical SMILES for tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride is C.CC(Oc1ccc2ncc(C(=O)O)n2n1)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.CCOC(=O)c1cnc2ccc(Cl)nn12.CNCCOc1ccc(F)cc1C(C)Oc1ccc2ncc(C(=O)O)n2n1.C[C@@H](O)c1cc(F)ccc1OCCN(C)C(=O)OC(C)(C)C.C[C@H]1Oc2ccc3ncc(n3n2)C(=O)N(C)CCOc2ccc(F)cc21.Cl.

What is the InChIKey of tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride?

The InChIKey is ULWIQSDIQFQLTP-JPAFODRZSA-N. The full InChI is InChI=1S/C23H27FN4O6.C18H19FN4O4.C18H17FN4O3.C16H24FNO4.C9H8ClN3O2.CH4.ClH/c1-14(33-20-9-8-19-25-13-17(21(29)30)28(19)26-20)16-12-15(24)6-7-18(16)32-11-10-27(5)22(31)34-23(2,3)4;1-11(13-9-12(19)3-4-15(13)26-8-7-20-2)27-17-6-5-16-21-10-14(18(24)25)23(16)22-17;1-11-13-9-12(19)3-4-15(13)25-8-7-22(2)18(24)14-10-20-16-5-6-17(26-11)21-23(14)16;1-11(19)13-10-12(17)6-7-14(13)21-9-8-18(5)15(20)22-16(2,3)4;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;;/h6-9,12-14H,10-11H2,1-5H3,(H,29,30);3-6,9-11,20H,7-8H2,1-2H3,(H,24,25);3-6,9-11H,7-8H2,1-2H3;6-7,10-11,19H,8-9H2,1-5H3;3-5H,2H2,1H3;1H4;1H/t;;2*11-;;;/m..11.../s1.

What are the key properties of tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride?

tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride has a molecular weight of 1796.73 g/mol, XLogP of 14.47, 23 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]ethyl]-N-methylcarbamate;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;(3R)-6-fluoro-3,13-dimethyl-2,10-dioxa-13,17,21,22-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one;6-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;6-[1-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]ethoxy]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 157432912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).