1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone

C28H21BrCl3F3N6O2 — CID 58157393

About 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone

1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone (PubChem CID 58157393) has the molecular formula C28H21BrCl3F3N6O2 and a molecular weight of 716.77 g/mol. Its IUPAC name is 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone
• PubChem CID: 58157393
• Molecular Formula: C28H21BrCl3F3N6O2
• Molecular Weight: 716.77 g/mol
• Exact Mass: 713.99
• IUPAC Name: 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone
• SMILES: Cc1cc(Cl)cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1CC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H21BrCl3F3N6O2/c1-15-9-17(30)11-19(18(15)12-23(42)22-13-24(29)38-41(22)26-20(31)3-2-4-36-26)27(43)40-7-5-39(6-8-40)25-21(32)10-16(14-37-25)28(33,34)35/h2-4,9-11,13-14H,5-8,12H2,1H3
• InChIKey: VBULLEPETPHZCL-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.77
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone?

The IUPAC name of 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone (CID 58157393) is 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone.

What is the SMILES notation for 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone?

The canonical SMILES for 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone is Cc1cc(Cl)cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1CC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone?

The InChIKey is VBULLEPETPHZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrCl3F3N6O2/c1-15-9-17(30)11-19(18(15)12-23(42)22-13-24(29)38-41(22)26-20(31)3-2-4-36-26)27(43)40-7-5-39(6-8-40)25-21(32)10-16(14-37-25)28(33,34)35/h2-4,9-11,13-14H,5-8,12H2,1H3.

What are the key properties of 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone?

1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone has a molecular weight of 716.77 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone is sourced from PubChem (CID 58157393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).