1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C27H31F3N6O2 — CID 110073336

About 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 110073336) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 110073336
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cn2cc(C(F)(F)F)cn2)Cc2ccccc21
• InChI: InChI=1S/C27H31F3N6O2/c1-21(37)36-14-6-12-33(17-22-7-4-10-31-15-22)11-5-13-34(18-23-8-2-3-9-25(23)36)26(38)20-35-19-24(16-32-35)27(28,29)30/h2-4,7-10,15-16,19H,5-6,11-14,17-18,20H2,1H3
• InChIKey: XJWUUNBVDOZYAI-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 110073336) is 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cn2cc(C(F)(F)F)cn2)Cc2ccccc21.

What is the InChIKey of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is XJWUUNBVDOZYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-21(37)36-14-6-12-33(17-22-7-4-10-31-15-22)11-5-13-34(18-23-8-2-3-9-25(23)36)26(38)20-35-19-24(16-32-35)27(28,29)30/h2-4,7-10,15-16,19H,5-6,11-14,17-18,20H2,1H3.

What are the key properties of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 528.58 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 110073336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).