(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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate

C94H116Cl2F5N21O11 — CID 158366428

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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate

(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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 158366428) has the molecular formula C94H116Cl2F5N21O11 and a molecular weight of 1881.99 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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate.

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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate
• PubChem CID: 158366428
• Molecular Formula: C94H116Cl2F5N21O11
• Molecular Weight: 1881.99 g/mol
• Exact Mass: 1879.85
• 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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate
• SMILES: C=CC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)C)c3n2)C[C@@H]1C.CC(C)c1cc(Cl)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)nc12.CC(C)c1cc(Cl)nn2cc(C(=O)N3CCN(C(=O)OC4(O)CCC4)CC3(C)C)nc12.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)[C@H](N)CC1CCCCC1
• InChI: InChI=1S/C28H32F4N6O2.C24H26FN5O2.C21H28ClN5O4.C21H30ClN5O3/c1-17-15-36(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;1-5-22(31)29-11-10-28(13-16(29)4)24(32)21-14-30-23(26-21)19(15(2)3)12-20(27-30)17-6-8-18(25)9-7-17;1-13(2)14-10-16(22)24-27-11-15(23-17(14)27)18(28)26-9-8-25(12-20(26,3)4)19(29)31-21(30)6-5-7-21;1-13(2)14-10-16(22)24-27-11-15(23-17(14)27)18(28)26-9-8-25(12-21(26,6)7)19(29)30-20(3,4)5/h7-10,14,16-18,22H,2-6,11-13,15,33H2,1H3;5-9,12,14-16H,1,10-11,13H2,2-4H3;10-11,13,30H,5-9,12H2,1-4H3;10-11,13H,8-9,12H2,1-7H3/t17-,22+;16-;;/m00../s1
• InChIKey: GUBXFWHOCJNWAF-UYSAFCLBSA-N
• XLogP: 15.07
• TPSA: 347.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.99
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate?

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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate (CID 158366428) 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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate.

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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate?

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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate is C=CC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)C)c3n2)C[C@@H]1C.CC(C)c1cc(Cl)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)nc12.CC(C)c1cc(Cl)nn2cc(C(=O)N3CCN(C(=O)OC4(O)CCC4)CC3(C)C)nc12.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)[C@H](N)CC1CCCCC1.

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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate?

The InChIKey is GUBXFWHOCJNWAF-UYSAFCLBSA-N. The full InChI is InChI=1S/C28H32F4N6O2.C24H26FN5O2.C21H28ClN5O4.C21H30ClN5O3/c1-17-15-36(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;1-5-22(31)29-11-10-28(13-16(29)4)24(32)21-14-30-23(26-21)19(15(2)3)12-20(27-30)17-6-8-18(25)9-7-17;1-13(2)14-10-16(22)24-27-11-15(23-17(14)27)18(28)26-9-8-25(12-20(26,3)4)19(29)31-21(30)6-5-7-21;1-13(2)14-10-16(22)24-27-11-15(23-17(14)27)18(28)26-9-8-25(12-21(26,6)7)19(29)30-20(3,4)5/h7-10,14,16-18,22H,2-6,11-13,15,33H2,1H3;5-9,12,14-16H,1,10-11,13H2,2-4H3;10-11,13,30H,5-9,12H2,1-4H3;10-11,13H,8-9,12H2,1-7H3/t17-,22+;16-;;/m00../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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate?

(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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 1881.99 g/mol, XLogP of 15.07, 14 rotatable bonds, 2 hydrogen bond donors, and 24 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 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate;1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one;(1-hydroxycyclobutyl) 4-(6-chloro-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 158366428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).