2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone

C33H40F3N5O3 — CID 133068613

About 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone (PubChem CID 133068613) has the molecular formula C33H40F3N5O3 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone
• PubChem CID: 133068613
• Molecular Formula: C33H40F3N5O3
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.31
• IUPAC Name: 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone
• SMILES: Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)Cn1nc(C(F)(F)F)cc1C1CC1)C2
• InChI: InChI=1S/C33H40F3N5O3/c1-23(2)38-15-8-16-40(31(43)22-44-27-11-5-4-6-12-27)32-24(3)9-7-10-26(32)20-39(18-17-38)30(42)21-41-28(25-13-14-25)19-29(37-41)33(34,35)36/h4-7,9-12,19,23,25H,8,13-18,20-22H2,1-3H3
• InChIKey: TZZJWRQPXZCLSG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone?

The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone (CID 133068613) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone.

What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone?

The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone is Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)Cn1nc(C(F)(F)F)cc1C1CC1)C2.

What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone?

The InChIKey is TZZJWRQPXZCLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N5O3/c1-23(2)38-15-8-16-40(31(43)22-44-27-11-5-4-6-12-27)32-24(3)9-7-10-26(32)20-39(18-17-38)30(42)21-41-28(25-13-14-25)19-29(37-41)33(34,35)36/h4-7,9-12,19,23,25H,8,13-18,20-22H2,1-3H3.

What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone?

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone has a molecular weight of 611.71 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[15-methyl-2-(2-phenoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]ethanone is sourced from PubChem (CID 133068613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).