[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone

C60H97F2N16O2+ — CID 123264315

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone (PubChem CID 123264315) has the molecular formula C60H97F2N16O2+ and a molecular weight of 1112.54 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone.

Molecular Properties

• Compound Name: [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone
• PubChem CID: 123264315
• Molecular Formula: C60H97F2N16O2+
• Molecular Weight: 1112.54 g/mol
• Exact Mass: 1111.79
• IUPAC Name: [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone
• SMILES: CCCCC(CC)C(CCC)C1C(CNC)C(C(=O)N2CCC(CC3CC(C(=O)N4CCCCC4c4cc5nc(N6CCC(N)C6)c(C)cn5n4)N(C(F)F)N3)CC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)CC(C)[N+]1(C)C
• InChI: InChI=1S/C60H97F2N16O2/c1-10-13-17-41(12-3)45(16-11-2)55-47(32-65-7)46(26-39(6)78(55,8)9)58(79)74-25-19-40(28-51(74)49-31-54-67-57(38(5)34-76(54)70-49)72-24-21-43(64)36-72)27-44-29-52(77(68-44)60(61)62)59(80)73-22-15-14-18-50(73)48-30-53-66-56(37(4)33-75(53)69-48)71-23-20-42(63)35-71/h30-31,33-34,39-47,50-52,55,60,65,68H,10-29,32,35-36,63-64H2,1-9H3/q+1
• InChIKey: XJCQFUZLXNHHBD-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 186.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.54
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone?

The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone (CID 123264315) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone.

What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone?

The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone is CCCCC(CC)C(CCC)C1C(CNC)C(C(=O)N2CCC(CC3CC(C(=O)N4CCCCC4c4cc5nc(N6CCC(N)C6)c(C)cn5n4)N(C(F)F)N3)CC2c2cc3nc(N4CCC(N)C4)c(C)cn3n2)CC(C)[N+]1(C)C.

What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone?

The InChIKey is XJCQFUZLXNHHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H97F2N16O2/c1-10-13-17-41(12-3)45(16-11-2)55-47(32-65-7)46(26-39(6)78(55,8)9)58(79)74-25-19-40(28-51(74)49-31-54-67-57(38(5)34-76(54)70-49)72-24-21-43(64)36-72)27-44-29-52(77(68-44)60(61)62)59(80)73-22-15-14-18-50(73)48-30-53-66-56(37(4)33-75(53)69-48)71-23-20-42(63)35-71/h30-31,33-34,39-47,50-52,55,60,65,68H,10-29,32,35-36,63-64H2,1-9H3/q+1.

What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone?

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone has a molecular weight of 1112.54 g/mol, XLogP of 7.38, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-4-[[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-(difluoromethyl)pyrazolidin-3-yl]methyl]piperidin-1-yl]-[2-(5-ethylnonan-4-yl)-1,1,6-trimethyl-3-(methylaminomethyl)piperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 123264315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).