4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C98H97Br4F9N24O10 — CID 167709869

About 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 167709869) has the molecular formula C98H97Br4F9N24O10 and a molecular weight of 2261.61 g/mol. Its IUPAC name is 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 167709869
• Molecular Formula: C98H97Br4F9N24O10
• Molecular Weight: 2261.61 g/mol
• Exact Mass: 2256.44
• IUPAC Name: 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.CC(O)OC(=O)N1CCC(CCc2c(-c3ccc(Br)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.COC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1
• InChI: InChI=1S/C25H24BrF3N6O3.C25H24BrF3N6O2.C25H27BrN6O4.C23H22BrF3N6O/c1-38-24(37)34-10-8-14(9-11-34)2-5-17-21(19-6-3-15(13-30-19)25(27,28)29)33-35(22(17)36)23-31-18-7-4-16(26)12-20(18)32-23;1-14(36)34-10-8-15(9-11-34)2-5-18-22(20-6-3-16(13-30-20)25(27,28)29)33-35(23(18)37)24-31-19-7-4-17(26)12-21(19)32-24;1-15(33)36-25(35)31-12-10-16(11-13-31)6-8-18-22(21-9-7-17(26)14-27-21)30-32(23(18)34)24-28-19-4-2-3-5-20(19)29-24;24-15-3-6-17-19(11-15)31-22(30-17)33-21(34)16(4-1-13-7-9-28-10-8-13)20(32-33)18-5-2-14(12-29-18)23(25,26)27/h3-4,6-7,12-14,33H,2,5,8-11H2,1H3,(H,31,32);3-4,6-7,12-13,15,33H,2,5,8-11H2,1H3,(H,31,32);2-5,7,9,14-16,30,33H,6,8,10-13H2,1H3,(H,28,29);2-3,5-6,11-13,28,32H,1,4,7-10H2,(H,30,31)
• InChIKey: JNEWKGBNZNMGNV-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 429.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2261.61
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 167709869) is 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.CC(O)OC(=O)N1CCC(CCc2c(-c3ccc(Br)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.COC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccc(Br)cc4[nH]3)c2=O)CC1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccc(Br)cc2[nH]1.

What is the InChIKey of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is JNEWKGBNZNMGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N6O3.C25H24BrF3N6O2.C25H27BrN6O4.C23H22BrF3N6O/c1-38-24(37)34-10-8-14(9-11-34)2-5-17-21(19-6-3-15(13-30-19)25(27,28)29)33-35(22(17)36)23-31-18-7-4-16(26)12-20(18)32-23;1-14(36)34-10-8-15(9-11-34)2-5-18-22(20-6-3-16(13-30-20)25(27,28)29)33-35(23(18)37)24-31-19-7-4-17(26)12-21(19)32-24;1-15(33)36-25(35)31-12-10-16(11-13-31)6-8-18-22(21-9-7-17(26)14-27-21)30-32(23(18)34)24-28-19-4-2-3-5-20(19)29-24;24-15-3-6-17-19(11-15)31-22(30-17)33-21(34)16(4-1-13-7-9-28-10-8-13)20(32-33)18-5-2-14(12-29-18)23(25,26)27/h3-4,6-7,12-14,33H,2,5,8-11H2,1H3,(H,31,32);3-4,6-7,12-13,15,33H,2,5,8-11H2,1H3,(H,31,32);2-5,7,9,14-16,30,33H,6,8,10-13H2,1H3,(H,28,29);2-3,5-6,11-13,28,32H,1,4,7-10H2,(H,30,31).

What are the key properties of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 2261.61 g/mol, XLogP of 19.18, 21 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(6-bromo-1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(6-bromo-1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;1-hydroxyethyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(5-bromo-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;methyl 4-[2-[2-(6-bromo-1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167709869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).