[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde

C53H64Cl3F3N12O5 — CID 158959874

About [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde

[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde (PubChem CID 158959874) has the molecular formula C53H64Cl3F3N12O5 and a molecular weight of 1112.53 g/mol. Its IUPAC name is [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158959874
• Molecular Formula: C53H64Cl3F3N12O5
• Molecular Weight: 1112.53 g/mol
• Exact Mass: 1110.41
• IUPAC Name: [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCNC1.Cc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(Cl)ccc2n1.Cc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(N3CC[C@H](N)C3)ccc2n1.O=CC(F)(F)F
• InChI: InChI=1S/C23H27ClN6O.C19H18Cl2N4O.C9H18N2O2.C2HF3O/c1-15-5-6-16(24)12-18(15)23(31)29-10-3-2-4-20(29)19-14-30-21(26-19)7-8-22(27-30)28-11-9-17(25)13-28;1-12-5-6-13(20)10-14(12)19(26)24-9-3-2-4-16(24)15-11-25-18(22-15)8-7-17(21)23-25;1-9(2,3)13-8(12)11-7-4-5-10-6-7;3-2(4,5)1-6/h5-8,12,14,17,20H,2-4,9-11,13,25H2,1H3;5-8,10-11,16H,2-4,9H2,1H3;7,10H,4-6H2,1-3H3,(H,11,12);1H/t17-,20-;16-;7-;/m000./s1
• InChIKey: JMMFLOMROGCMCE-BVBJFRAYSA-N
• XLogP: 9.93
• TPSA: 197.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.53
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde (CID 158959874) is [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N[C@H]1CCNC1.Cc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(Cl)ccc2n1.Cc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(N3CC[C@H](N)C3)ccc2n1.O=CC(F)(F)F.

What is the InChIKey of [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde?

The InChIKey is JMMFLOMROGCMCE-BVBJFRAYSA-N. The full InChI is InChI=1S/C23H27ClN6O.C19H18Cl2N4O.C9H18N2O2.C2HF3O/c1-15-5-6-16(24)12-18(15)23(31)29-10-3-2-4-20(29)19-14-30-21(26-19)7-8-22(27-30)28-11-9-17(25)13-28;1-12-5-6-13(20)10-14(12)19(26)24-9-3-2-4-16(24)15-11-25-18(22-15)8-7-17(21)23-25;1-9(2,3)13-8(12)11-7-4-5-10-6-7;3-2(4,5)1-6/h5-8,12,14,17,20H,2-4,9-11,13,25H2,1H3;5-8,10-11,16H,2-4,9H2,1H3;7,10H,4-6H2,1-3H3,(H,11,12);1H/t17-,20-;16-;7-;/m000./s1.

What are the key properties of [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde?

[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde has a molecular weight of 1112.53 g/mol, XLogP of 9.93, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158959874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).