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

C51H64ClF3N14O5 — CID 159087193

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

[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde (PubChem CID 159087193) has the molecular formula C51H64ClF3N14O5 and a molecular weight of 1045.61 g/mol. Its IUPAC name is [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159087193
• Molecular Formula: C51H64ClF3N14O5
• Molecular Weight: 1045.61 g/mol
• Exact Mass: 1044.48
• IUPAC Name: [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCNC1.Cc1cccc(C(=O)N2CCCC[C@H]2c2cn3nc(Cl)ccc3n2)n1.Cc1cccc(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)ccc3n2)n1.O=CC(F)(F)F
• InChI: InChI=1S/C22H27N7O.C18H18ClN5O.C9H18N2O2.C2HF3O/c1-15-5-4-6-17(24-15)22(30)28-11-3-2-7-19(28)18-14-29-20(25-18)8-9-21(26-29)27-12-10-16(23)13-27;1-12-5-4-6-13(20-12)18(25)23-10-3-2-7-15(23)14-11-24-17(21-14)9-8-16(19)22-24;1-9(2,3)13-8(12)11-7-4-5-10-6-7;3-2(4,5)1-6/h4-6,8-9,14,16,19H,2-3,7,10-13,23H2,1H3;4-6,8-9,11,15H,2-3,7,10H2,1H3;7,10H,4-6H2,1-3H3,(H,11,12);1H/t16-,19-;15-;7-;/m000./s1
• InChIKey: KBOZGUKNPHOWLG-KLSIKVFSSA-N
• XLogP: 7.41
• TPSA: 223.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.61
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde (CID 159087193) is [(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N[C@H]1CCNC1.Cc1cccc(C(=O)N2CCCC[C@H]2c2cn3nc(Cl)ccc3n2)n1.Cc1cccc(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)ccc3n2)n1.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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde?

The InChIKey is KBOZGUKNPHOWLG-KLSIKVFSSA-N. The full InChI is InChI=1S/C22H27N7O.C18H18ClN5O.C9H18N2O2.C2HF3O/c1-15-5-4-6-17(24-15)22(30)28-11-3-2-7-19(28)18-14-29-20(25-18)8-9-21(26-29)27-12-10-16(23)13-27;1-12-5-4-6-13(20-12)18(25)23-10-3-2-7-15(23)14-11-24-17(21-14)9-8-16(19)22-24;1-9(2,3)13-8(12)11-7-4-5-10-6-7;3-2(4,5)1-6/h4-6,8-9,14,16,19H,2-3,7,10-13,23H2,1H3;4-6,8-9,11,15H,2-3,7,10H2,1H3;7,10H,4-6H2,1-3H3,(H,11,12);1H/t16-,19-;15-;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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde?

[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde has a molecular weight of 1045.61 g/mol, XLogP of 7.41, 6 rotatable bonds, 3 hydrogen bond donors, and 16 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]-(6-methyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;[(2S)-2-(6-chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159087193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).