ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate

C44H40F2N12O8 — CID 137253684

About ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate

ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate (PubChem CID 137253684) has the molecular formula C44H40F2N12O8 and a molecular weight of 902.88 g/mol. Its IUPAC name is ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate
• PubChem CID: 137253684
• Molecular Formula: C44H40F2N12O8
• Molecular Weight: 902.88 g/mol
• Exact Mass: 902.31
• IUPAC Name: ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)c1nc(-c2cc(-c3cc(-c4ccc(F)c(Cn5nc(-c6nnc(C(C)(C)C(=O)OCC)c(=O)[nH]6)cc5-c5ccon5)c4)on3)n(Cc3ccccc3F)n2)n[nH]c1=O
• InChI: InChI=1S/C44H40F2N12O8/c1-7-63-41(61)43(3,4)35-40(60)52-51-37(47-35)30-19-33(57(53-30)21-24-11-9-10-12-26(24)45)29-20-34(66-56-29)23-13-14-27(46)25(17-23)22-58-32(28-15-16-65-55-28)18-31(54-58)38-48-39(59)36(49-50-38)44(5,6)42(62)64-8-2/h9-20H,7-8,21-22H2,1-6H3,(H,52,60)(H,48,50,59)
• InChIKey: IPVWOXQEBWYQMV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 257.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.88
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate (CID 137253684) is ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1nc(-c2cc(-c3cc(-c4ccc(F)c(Cn5nc(-c6nnc(C(C)(C)C(=O)OCC)c(=O)[nH]6)cc5-c5ccon5)c4)on3)n(Cc3ccccc3F)n2)n[nH]c1=O.

What is the InChIKey of ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate?

The InChIKey is IPVWOXQEBWYQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F2N12O8/c1-7-63-41(61)43(3,4)35-40(60)52-51-37(47-35)30-19-33(57(53-30)21-24-11-9-10-12-26(24)45)29-20-34(66-56-29)23-13-14-27(46)25(17-23)22-58-32(28-15-16-65-55-28)18-31(54-58)38-48-39(59)36(49-50-38)44(5,6)42(62)64-8-2/h9-20H,7-8,21-22H2,1-6H3,(H,52,60)(H,48,50,59).

What are the key properties of ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate?

ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate has a molecular weight of 902.88 g/mol, XLogP of 5.40, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[5-[5-[3-[[3-[6-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4H-1,2,4-triazin-3-yl]-5-(1,2-oxazol-3-yl)pyrazol-1-yl]methyl]-4-fluorophenyl]-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-1H-1,2,4-triazin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 137253684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).