1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone

C36H42FN5O3 — CID 133072014

About 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone

1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 133072014) has the molecular formula C36H42FN5O3 and a molecular weight of 611.76 g/mol. Its IUPAC name is 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 133072014
• Molecular Formula: C36H42FN5O3
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.33
• IUPAC Name: 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)Cc3cccc(C)c32)cc1
• InChI: InChI=1S/C36H42FN5O3/c1-25(2)40-18-7-19-42(34(43)22-27-10-16-31(45-5)17-11-27)35-26(3)8-6-9-29(35)24-41(21-20-40)36(44)33-23-32(38-39(33)4)28-12-14-30(37)15-13-28/h6,8-17,23,25H,7,18-22,24H2,1-5H3
• InChIKey: MEYNEMXFDSSAIQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone (CID 133072014) is 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCN(C(C)C)CCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)Cc3cccc(C)c32)cc1.

What is the InChIKey of 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is MEYNEMXFDSSAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O3/c1-25(2)40-18-7-19-42(34(43)22-27-10-16-31(45-5)17-11-27)35-26(3)8-6-9-29(35)24-41(21-20-40)36(44)33-23-32(38-39(33)4)28-12-14-30(37)15-13-28/h6,8-17,23,25H,7,18-22,24H2,1-5H3.

What are the key properties of 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone?

1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 611.76 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]-15-methyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 133072014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).