(2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide

C80H91F12I4N17O7 — CID 159193713

About (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide

(2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide (PubChem CID 159193713) has the molecular formula C80H91F12I4N17O7 and a molecular weight of 2138.31 g/mol. Its IUPAC name is (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide.

Molecular Properties

• Compound Name: (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide
• PubChem CID: 159193713
• Molecular Formula: C80H91F12I4N17O7
• Molecular Weight: 2138.31 g/mol
• Exact Mass: 2137.33
• IUPAC Name: (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide
• SMILES: C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)OC(C)(C)C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)[C@H](N)CC1CCCCC1.I.I.II
• InChI: InChI=1S/C33H40F4N6O4.C28H32F4N6O2.C19H17F4N5O.I2.2HI/c1-20-18-41(14-15-42(20)30(45)26(16-21-8-6-5-7-9-21)39-31(46)47-32(2,3)4)29(44)27-19-43-28(38-27)24(33(35,36)37)17-25(40-43)22-10-12-23(34)13-11-22;1-17-15-36(11-12-37(17)26(39)22(33)13-18-5-3-2-4-6-18)27(40)24-16-38-25(34-24)21(28(30,31)32)14-23(35-38)19-7-9-20(29)10-8-19;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;1-2;;/h10-13,17,19-21,26H,5-9,14-16,18H2,1-4H3,(H,39,46);7-10,14,16-18,22H,2-6,11-13,15,33H2,1H3;2-5,8,10-11,24H,6-7,9H2,1H3;;2*1H/t20-,26+;17-,22+;11-;;;/m000.../s1
• InChIKey: XQIQMDCTQWVCTH-VKYGPHCYSA-N
• XLogP: 16.61
• TPSA: 268.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.31
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide?

The IUPAC name of (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide (CID 159193713) is (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide.

What is the SMILES notation for (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide?

The canonical SMILES for (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide is C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)OC(C)(C)C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)[C@H](N)CC1CCCCC1.I.I.II.

What is the InChIKey of (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide?

The InChIKey is XQIQMDCTQWVCTH-VKYGPHCYSA-N. The full InChI is InChI=1S/C33H40F4N6O4.C28H32F4N6O2.C19H17F4N5O.I2.2HI/c1-20-18-41(14-15-42(20)30(45)26(16-21-8-6-5-7-9-21)39-31(46)47-32(2,3)4)29(44)27-19-43-28(38-27)24(33(35,36)37)17-25(40-43)22-10-12-23(34)13-11-22;1-17-15-36(11-12-37(17)26(39)22(33)13-18-5-3-2-4-6-18)27(40)24-16-38-25(34-24)21(28(30,31)32)14-23(35-38)19-7-9-20(29)10-8-19;1-11-9-27(7-6-24-11)18(29)16-10-28-17(25-16)14(19(21,22)23)8-15(26-28)12-2-4-13(20)5-3-12;1-2;;/h10-13,17,19-21,26H,5-9,14-16,18H2,1-4H3,(H,39,46);7-10,14,16-18,22H,2-6,11-13,15,33H2,1H3;2-5,8,10-11,24H,6-7,9H2,1H3;;2*1H/t20-,26+;17-,22+;11-;;;/m000.../s1.

What are the key properties of (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide?

(2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide has a molecular weight of 2138.31 g/mol, XLogP of 16.61, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]propan-1-one;tert-butyl N-[(2R)-3-cyclohexyl-1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;molecular iodine;dihydroiodide is sourced from PubChem (CID 159193713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).