(2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

C99H97F10N21O12 — CID 157105523

About (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

(2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 157105523) has the molecular formula C99H97F10N21O12 and a molecular weight of 1962.98 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 157105523
• Molecular Formula: C99H97F10N21O12
• Molecular Weight: 1962.98 g/mol
• Exact Mass: 1961.75
• IUPAC Name: (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
• SMILES: COC(=O)[C@@H]1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C)c3n2)C[C@@H]1C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccn1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1cccnc1.Cc1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)C)[C@@H](C)C3)nc12
• InChI: InChI=1S/2C26H22F4N6O3.C25H30FN5O3.C22H23FN4O3/c1-16-13-34(9-10-35(16)25(38)39-15-17-3-2-8-31-12-17)24(37)22-14-36-23(32-22)20(26(28,29)30)11-21(33-36)18-4-6-19(27)7-5-18;1-16-13-34(10-11-35(16)25(38)39-15-19-4-2-3-9-31-19)24(37)22-14-36-23(32-22)20(26(28,29)30)12-21(33-36)17-5-7-18(27)8-6-17;1-15(2)11-22(32)25(34)30-10-9-29(13-17(30)4)24(33)21-14-31-23(27-21)16(3)12-20(28-31)18-5-7-19(26)8-6-18;1-13-10-18(15-4-6-16(23)7-5-15)25-27-12-19(24-20(13)27)21(28)26-9-8-17(14(2)11-26)22(29)30-3/h2-8,11-12,14,16H,9-10,13,15H2,1H3;2-9,12,14,16H,10-11,13,15H2,1H3;5-8,12,14-15,17,22,32H,9-11,13H2,1-4H3;4-7,10,12,14,17H,8-9,11H2,1-3H3/t2*16-;17-,22+;14-,17+/m0000/s1
• InChIKey: AGGGVDQBGSHZNP-XZHJILTLSA-N
• XLogP: 14.90
• TPSA: 353.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.98
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 157105523) is (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is COC(=O)[C@@H]1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C)c3n2)C[C@@H]1C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1ccccn1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCc1cccnc1.Cc1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)C)[C@@H](C)C3)nc12.

What is the InChIKey of (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is AGGGVDQBGSHZNP-XZHJILTLSA-N. The full InChI is InChI=1S/2C26H22F4N6O3.C25H30FN5O3.C22H23FN4O3/c1-16-13-34(9-10-35(16)25(38)39-15-17-3-2-8-31-12-17)24(37)22-14-36-23(32-22)20(26(28,29)30)11-21(33-36)18-4-6-19(27)7-5-18;1-16-13-34(10-11-35(16)25(38)39-15-19-4-2-3-9-31-19)24(37)22-14-36-23(32-22)20(26(28,29)30)12-21(33-36)17-5-7-18(27)8-6-17;1-15(2)11-22(32)25(34)30-10-9-29(13-17(30)4)24(33)21-14-31-23(27-21)16(3)12-20(28-31)18-5-7-19(26)8-6-18;1-13-10-18(15-4-6-16(23)7-5-15)25-27-12-19(24-20(13)27)21(28)26-9-8-17(14(2)11-26)22(29)30-3/h2-8,11-12,14,16H,9-10,13,15H2,1H3;2-9,12,14,16H,10-11,13,15H2,1H3;5-8,12,14-15,17,22,32H,9-11,13H2,1-4H3;4-7,10,12,14,17H,8-9,11H2,1-3H3/t2*16-;17-,22+;14-,17+/m0000/s1.

What are the key properties of (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?

(2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1962.98 g/mol, XLogP of 14.90, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4-methylpentan-1-one;methyl (3R,4R)-1-[6-(4-fluorophenyl)-8-methylimidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperidine-4-carboxylate;pyridin-2-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;pyridin-3-ylmethyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157105523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).