1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C29H33F3N6O2 — CID 155993234

About 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 155993234) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 155993234
• Molecular Formula: C29H33F3N6O2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.26
• IUPAC Name: 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: CC(=O)N1CCC2CCCC(CN(C(=O)Cn3cc(C(F)(F)F)cn3)Cc3ccccc31)N2Cc1ccccn1
• InChI: InChI=1S/C29H33F3N6O2/c1-21(39)37-14-12-25-9-6-10-26(38(25)18-24-8-4-5-13-33-24)19-35(16-22-7-2-3-11-27(22)37)28(40)20-36-17-23(15-34-36)29(30,31)32/h2-5,7-8,11,13,15,17,25-26H,6,9-10,12,14,16,18-20H2,1H3
• InChIKey: UZLIFRIRNMMSHA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 155993234) is 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)N1CCC2CCCC(CN(C(=O)Cn3cc(C(F)(F)F)cn3)Cc3ccccc31)N2Cc1ccccn1.

What is the InChIKey of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is UZLIFRIRNMMSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-21(39)37-14-12-25-9-6-10-26(38(25)18-24-8-4-5-13-33-24)19-35(16-22-7-2-3-11-27(22)37)28(40)20-36-17-23(15-34-36)29(30,31)32/h2-5,7-8,11,13,15,17,25-26H,6,9-10,12,14,16,18-20H2,1H3.

What are the key properties of 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 554.62 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-acetyl-18-(pyridin-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 155993234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).