2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one

C31H38FN7O2 — CID 166041568

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one (PubChem CID 166041568) has the molecular formula C31H38FN7O2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one
• PubChem CID: 166041568
• Molecular Formula: C31H38FN7O2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.31
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one
• SMILES: CN1CCN(CC(=O)N2CCC(Cc3[nH]n(-c4nc5ccccc5[nH]4)c(=O)c3CCc3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C31H38FN7O2/c1-36-16-18-37(19-17-36)21-29(40)38-14-12-23(13-15-38)20-28-25(11-8-22-6-9-24(32)10-7-22)30(41)39(35-28)31-33-26-4-2-3-5-27(26)34-31/h2-7,9-10,23,35H,8,11-21H2,1H3,(H,33,34)
• InChIKey: BPKBUSZKXGXVIA-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 93.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one (CID 166041568) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one is CN1CCN(CC(=O)N2CCC(Cc3[nH]n(-c4nc5ccccc5[nH]4)c(=O)c3CCc3ccc(F)cc3)CC2)CC1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one?

The InChIKey is BPKBUSZKXGXVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O2/c1-36-16-18-37(19-17-36)21-29(40)38-14-12-23(13-15-38)20-28-25(11-8-22-6-9-24(32)10-7-22)30(41)39(35-28)31-33-26-4-2-3-5-27(26)34-31/h2-7,9-10,23,35H,8,11-21H2,1H3,(H,33,34).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one?

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one has a molecular weight of 559.69 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 166041568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).