1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

C48H46F3N14O2+ — CID 123754278

About 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 123754278) has the molecular formula C48H46F3N14O2+ and a molecular weight of 907.99 g/mol. Its IUPAC name is 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 123754278
• Molecular Formula: C48H46F3N14O2+
• Molecular Weight: 907.99 g/mol
• Exact Mass: 907.39
• IUPAC Name: 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: CC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)c(-[n+]3cc(-c4cnc(-c5cccc(-c6cnn(C)c6)c5)nc4)cn3C3CCN(C(=O)C(F)(F)F)CC3)n2)CC1
• InChI: InChI=1S/C48H46F3N14O2/c1-31(66)61-14-10-41(11-15-61)63-30-43(37-22-54-45(55-23-37)35-9-5-7-33(19-35)39-25-57-60(3)27-39)46(58-63)65-29-40(28-64(65)42-12-16-62(17-13-42)47(67)48(49,50)51)36-20-52-44(53-21-36)34-8-4-6-32(18-34)38-24-56-59(2)26-38/h4-9,18-30,41-42H,10-17H2,1-3H3/q+1
• InChIKey: ZEJIRNCEDHQUMP-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 154.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.99
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
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 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 123754278) is 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

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

The canonical SMILES for 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is CC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)c(-[n+]3cc(-c4cnc(-c5cccc(-c6cnn(C)c6)c5)nc4)cn3C3CCN(C(=O)C(F)(F)F)CC3)n2)CC1.

What is the InChIKey of 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is ZEJIRNCEDHQUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F3N14O2/c1-31(66)61-14-10-41(11-15-61)63-30-43(37-22-54-45(55-23-37)35-9-5-7-33(19-35)39-25-57-60(3)27-39)46(58-63)65-29-40(28-64(65)42-12-16-62(17-13-42)47(67)48(49,50)51)36-20-52-44(53-21-36)34-8-4-6-32(18-34)38-24-56-59(2)26-38/h4-9,18-30,41-42H,10-17H2,1-3H3/q+1.

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

1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 907.99 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-(1-acetylpiperidin-4-yl)-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-3-yl]-4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-2-ium-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 123754278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).