[(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone

C25H24Br2FN7O — CID 166346685

About [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone

[(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone (PubChem CID 166346685) has the molecular formula C25H24Br2FN7O and a molecular weight of 617.32 g/mol. Its IUPAC name is [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone
• PubChem CID: 166346685
• Molecular Formula: C25H24Br2FN7O
• Molecular Weight: 617.32 g/mol
• Exact Mass: 615.04
• IUPAC Name: [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)c2cnn(-c3cccc(Br)c3)c2)C[C@H](C)N1Cc1cn(-c2ccc(F)cc2Br)nn1
• InChI: InChI=1S/C25H24Br2FN7O/c1-16-11-32(25(36)18-10-29-34(13-18)22-5-3-4-19(26)8-22)12-17(2)33(16)14-21-15-35(31-30-21)24-7-6-20(28)9-23(24)27/h3-10,13,15-17H,11-12,14H2,1-2H3/t16-,17+
• InChIKey: PTSLFWIFLXHMCD-CALCHBBNSA-N
• XLogP: 4.85
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.32
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone?

The IUPAC name of [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone (CID 166346685) is [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone.

What is the SMILES notation for [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone?

The canonical SMILES for [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone is C[C@@H]1CN(C(=O)c2cnn(-c3cccc(Br)c3)c2)C[C@H](C)N1Cc1cn(-c2ccc(F)cc2Br)nn1.

What is the InChIKey of [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone?

The InChIKey is PTSLFWIFLXHMCD-CALCHBBNSA-N. The full InChI is InChI=1S/C25H24Br2FN7O/c1-16-11-32(25(36)18-10-29-34(13-18)22-5-3-4-19(26)8-22)12-17(2)33(16)14-21-15-35(31-30-21)24-7-6-20(28)9-23(24)27/h3-10,13,15-17H,11-12,14H2,1-2H3/t16-,17+.

What are the key properties of [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone?

[(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone has a molecular weight of 617.32 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 166346685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).