3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide

C40H61FN8O3Si2 — CID 168849083

About 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide

3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 168849083) has the molecular formula C40H61FN8O3Si2 and a molecular weight of 777.15 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 168849083
• Molecular Formula: C40H61FN8O3Si2
• Molecular Weight: 777.15 g/mol
• Exact Mass: 776.44
• IUPAC Name: 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide
• SMILES: Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2nnc(-c3ccnn3C(C)C)n2COCC[Si](C)(C)C)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C40H61FN8O3Si2/c1-26(2)49-34(17-18-42-49)38-44-45-39(47(38)24-51-19-21-53(5,6)7)37(36(29-11-12-29)30-13-14-30)40(50)43-33-16-15-31(23-32(33)41)35-27(3)46-48(28(35)4)25-52-20-22-54(8,9)10/h15-18,23,26,29-30,36-37H,11-14,19-22,24-25H2,1-10H3,(H,43,50)
• InChIKey: YIXVKVBFTFTPKT-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.15
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide (CID 168849083) is 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2nnc(-c3ccnn3C(C)C)n2COCC[Si](C)(C)C)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide?

The InChIKey is YIXVKVBFTFTPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61FN8O3Si2/c1-26(2)49-34(17-18-42-49)38-44-45-39(47(38)24-51-19-21-53(5,6)7)37(36(29-11-12-29)30-13-14-30)40(50)43-33-16-15-31(23-32(33)41)35-27(3)46-48(28(35)4)25-52-20-22-54(8,9)10/h15-18,23,26,29-30,36-37H,11-14,19-22,24-25H2,1-10H3,(H,43,50).

What are the key properties of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide?

3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 777.15 g/mol, XLogP of 9.13, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-2-[5-(2-propan-2-ylpyrazol-3-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 168849083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).