N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide

C36H43F2N9O9 — CID 137021792

About N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide (PubChem CID 137021792) has the molecular formula C36H43F2N9O9 and a molecular weight of 783.79 g/mol. Its IUPAC name is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
• PubChem CID: 137021792
• Molecular Formula: C36H43F2N9O9
• Molecular Weight: 783.79 g/mol
• Exact Mass: 783.32
• IUPAC Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN(C)CC(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C36H43F2N9O9/c1-20(2)23-14-24(26(50)15-25(23)49)32-41-42-35(55)47(32)22-6-4-21(5-7-22)16-44-10-12-45(13-11-44)30(52)18-43(3)17-29(51)39-28-8-9-46(34(54)40-28)33-36(37,38)31(53)27(19-48)56-33/h4-9,14-15,20,27,31,33,48-50,53H,10-13,16-19H2,1-3H3,(H,42,55)(H,39,40,51,54)
• InChIKey: HBONOFVUKYHKAY-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 231.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.79
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

The IUPAC name of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide (CID 137021792) is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide.

What is the SMILES notation for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

The canonical SMILES for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN(C)CC(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)CC3)cc2)c(O)cc1O.

What is the InChIKey of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

The InChIKey is HBONOFVUKYHKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N9O9/c1-20(2)23-14-24(26(50)15-25(23)49)32-41-42-35(55)47(32)22-6-4-21(5-7-22)16-44-10-12-45(13-11-44)30(52)18-43(3)17-29(51)39-28-8-9-46(34(54)40-28)33-36(37,38)31(53)27(19-48)56-33/h4-9,14-15,20,27,31,33,48-50,53H,10-13,16-19H2,1-3H3,(H,42,55)(H,39,40,51,54).

What are the key properties of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide has a molecular weight of 783.79 g/mol, XLogP of 0.42, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 137021792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).