2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

C46H46FN14O+ — CID 123593577

About 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 123593577) has the molecular formula C46H46FN14O+ and a molecular weight of 829.97 g/mol. Its IUPAC name is 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 123593577
• Molecular Formula: C46H46FN14O+
• Molecular Weight: 829.97 g/mol
• Exact Mass: 829.40
• IUPAC Name: 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cn(CC(=O)N5CCCCC5)nc4-[n+]4cc(-c5cnc(-c6cc(F)cc(-c7cnn(C)c7)c6)nc5)cn4C4CCNCC4)cn3)c2)cn1
• InChI: InChI=1S/C46H46FN14O/c1-56-25-37(23-53-56)31-7-6-8-32(15-31)44-51-21-36(22-52-44)42-29-59(30-43(62)58-13-4-3-5-14-58)55-46(42)61-28-39(27-60(61)41-9-11-48-12-10-41)35-19-49-45(50-20-35)34-16-33(17-40(47)18-34)38-24-54-57(2)26-38/h6-8,15-29,41,48H,3-5,9-14,30H2,1-2H3/q+1
• InChIKey: KSQUOOKXTGJOEX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 146.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.97
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 123593577) is 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is Cn1cc(-c2cccc(-c3ncc(-c4cn(CC(=O)N5CCCCC5)nc4-[n+]4cc(-c5cnc(-c6cc(F)cc(-c7cnn(C)c7)c6)nc5)cn4C4CCNCC4)cn3)c2)cn1.

What is the InChIKey of 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The InChIKey is KSQUOOKXTGJOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46FN14O/c1-56-25-37(23-53-56)31-7-6-8-32(15-31)44-51-21-36(22-52-44)42-29-59(30-43(62)58-13-4-3-5-14-58)55-46(42)61-28-39(27-60(61)41-9-11-48-12-10-41)35-19-49-45(50-20-35)34-16-33(17-40(47)18-34)38-24-54-57(2)26-38/h6-8,15-29,41,48H,3-5,9-14,30H2,1-2H3/q+1.

What are the key properties of 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 829.97 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-2-piperidin-4-ylpyrazol-1-ium-1-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 123593577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).