N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide

C36H42F3N9O9 — CID 137131961

About N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide

N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide (PubChem CID 137131961) has the molecular formula C36H42F3N9O9 and a molecular weight of 801.78 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
• PubChem CID: 137131961
• Molecular Formula: C36H42F3N9O9
• Molecular Weight: 801.78 g/mol
• Exact Mass: 801.31
• IUPAC Name: N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]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([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)CC3)c(F)c2)c(O)cc1O
• InChI: InChI=1S/C36H42F3N9O9/c1-19(2)22-13-23(26(51)14-25(22)50)32-42-43-35(56)48(32)21-5-4-20(24(37)12-21)15-45-8-10-46(11-9-45)30(53)17-44(3)16-29(52)40-28-6-7-47(34(55)41-28)33-36(38,39)31(54)27(18-49)57-33/h4-7,12-14,19,27,31,33,49-51,54H,8-11,15-18H2,1-3H3,(H,43,56)(H,40,41,52,55)/t27-,31-,33-/m1/s1
• InChIKey: LCKMTYPHNFYBCZ-WQLKBYKJSA-N
• XLogP: 0.56
• TPSA: 231.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.78
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

The IUPAC name of N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide (CID 137131961) is N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide.

What is the SMILES notation for N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

The canonical SMILES for N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]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([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)CC3)c(F)c2)c(O)cc1O.

What is the InChIKey of N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

The InChIKey is LCKMTYPHNFYBCZ-WQLKBYKJSA-N. The full InChI is InChI=1S/C36H42F3N9O9/c1-19(2)22-13-23(26(51)14-25(22)50)32-42-43-35(56)48(32)21-5-4-20(24(37)12-21)15-45-8-10-46(11-9-45)30(53)17-44(3)16-29(52)40-28-6-7-47(34(55)41-28)33-36(38,39)31(54)27(18-49)57-33/h4-7,12-14,19,27,31,33,49-51,54H,8-11,15-18H2,1-3H3,(H,43,56)(H,40,41,52,55)/t27-,31-,33-/m1/s1.

What are the key properties of N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide?

N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide has a molecular weight of 801.78 g/mol, XLogP of 0.56, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4R,5R)-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]-2-fluorophenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 137131961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).