1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride

C104H133Br2ClFN21O12 — CID 157138269

About 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride

1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride (PubChem CID 157138269) has the molecular formula C104H133Br2ClFN21O12 and a molecular weight of 2083.60 g/mol. Its IUPAC name is 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride.

Molecular Properties

• Compound Name: 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride
• PubChem CID: 157138269
• Molecular Formula: C104H133Br2ClFN21O12
• Molecular Weight: 2083.60 g/mol
• Exact Mass: 2079.85
• IUPAC Name: 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride
• SMILES: C#Cc1cccc2nccn12.CC(=O)CBr.CC(=O)C[NH+]1C=CC(N2CCN(C(=O)OC(C)(C)C)CC2)=CC1.CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccn12.CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCNCC3)ccn12.CC(C)(C)OC(=O)N1CCN(c2ccncc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.Fc1ccncc1.[Br-]
• InChI: InChI=1S/C26H29N5O3.C21H21N5O.C17H27N3O3.C14H21N3O2.C9H18N2O2.C9H6N2.C5H4FN.C3H5BrO.BrH.ClH/c1-18(32)22-17-20(21-6-5-7-24-27-9-11-31(21)24)23-16-19(8-10-30(22)23)28-12-14-29(15-13-28)25(33)34-26(2,3)4;1-15(27)19-14-17(18-3-2-4-21-23-8-12-26(18)21)20-13-16(5-9-25(19)20)24-10-6-22-7-11-24;1-14(21)13-18-7-5-15(6-8-18)19-9-11-20(12-10-19)16(22)23-17(2,3)4;1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-4-6-15-7-5-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-8-4-3-5-9-10-6-7-11(8)9;6-5-1-3-7-4-2-5;1-3(5)2-4;;/h5-11,16-17H,12-15H2,1-4H3;2-5,8-9,12-14,22H,6-7,10-11H2,1H3;5-7H,8-13H2,1-4H3;4-7H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1,3-7H;1-4H;2H2,1H3;2*1H
• InChIKey: VTLPBMZTCZKROM-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 314.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.60
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride?

The IUPAC name of 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride (CID 157138269) is 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride.

What is the SMILES notation for 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride?

The canonical SMILES for 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride is C#Cc1cccc2nccn12.CC(=O)CBr.CC(=O)C[NH+]1C=CC(N2CCN(C(=O)OC(C)(C)C)CC2)=CC1.CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccn12.CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCNCC3)ccn12.CC(C)(C)OC(=O)N1CCN(c2ccncc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cl.Fc1ccncc1.[Br-].

What is the InChIKey of 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride?

The InChIKey is VTLPBMZTCZKROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C21H21N5O.C17H27N3O3.C14H21N3O2.C9H18N2O2.C9H6N2.C5H4FN.C3H5BrO.BrH.ClH/c1-18(32)22-17-20(21-6-5-7-24-27-9-11-31(21)24)23-16-19(8-10-30(22)23)28-12-14-29(15-13-28)25(33)34-26(2,3)4;1-15(27)19-14-17(18-3-2-4-21-23-8-12-26(18)21)20-13-16(5-9-25(19)20)24-10-6-22-7-11-24;1-14(21)13-18-7-5-15(6-8-18)19-9-11-20(12-10-19)16(22)23-17(2,3)4;1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-4-6-15-7-5-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-8-4-3-5-9-10-6-7-11(8)9;6-5-1-3-7-4-2-5;1-3(5)2-4;;/h5-11,16-17H,12-15H2,1-4H3;2-5,8-9,12-14,22H,6-7,10-11H2,1H3;5-7H,8-13H2,1-4H3;4-7H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1,3-7H;1-4H;2H2,1H3;2*1H.

What are the key properties of 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride?

1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride has a molecular weight of 2083.60 g/mol, XLogP of 11.70, 11 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropan-2-one;tert-butyl 4-(3-acetyl-1-imidazo[1,2-a]pyridin-5-ylindolizin-7-yl)piperazine-1-carboxylate;tert-butyl 4-[1-(2-oxopropyl)-1,2-dihydropyridin-1-ium-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate;5-ethynylimidazo[1,2-a]pyridine;4-fluoropyridine;1-(1-imidazo[1,2-a]pyridin-5-yl-7-piperazin-1-ylindolizin-3-yl)ethanone;bromide;hydrochloride is sourced from PubChem (CID 157138269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).