N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide

C36H37F3N10O8 — CID 136962841

About N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide (PubChem CID 136962841) has the molecular formula C36H37F3N10O8 and a molecular weight of 794.75 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]-5-[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]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide
• PubChem CID: 136962841
• Molecular Formula: C36H37F3N10O8
• Molecular Weight: 794.75 g/mol
• Exact Mass: 794.27
• IUPAC Name: N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(c4cnc(C(=O)Nc5ccn([C@@H]6O[C@H](CO)[C@@H](O)C6(F)F)c(=O)n5)cn4)CC3)c(F)c2)c(O)cc1O
• InChI: InChI=1S/C36H37F3N10O8/c1-18(2)21-12-22(26(52)13-25(21)51)31-44-45-35(56)49(31)20-4-3-19(23(37)11-20)16-46-7-9-47(10-8-46)29-15-40-24(14-41-29)32(54)42-28-5-6-48(34(55)43-28)33-36(38,39)30(53)27(17-50)57-33/h3-6,11-15,18,27,30,33,50-53H,7-10,16-17H2,1-2H3,(H,45,56)(H,42,43,54,55)/t27-,30-,33-/m1/s1
• InChIKey: LUAJWBOLHISMAQ-YCLCTBJKSA-N
• XLogP: 1.71
• TPSA: 237.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.75
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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]-5-[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]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide (CID 136962841) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide.

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]-5-[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]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(c4cnc(C(=O)Nc5ccn([C@@H]6O[C@H](CO)[C@@H](O)C6(F)F)c(=O)n5)cn4)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]-5-[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]pyrazine-2-carboxamide?

The InChIKey is LUAJWBOLHISMAQ-YCLCTBJKSA-N. The full InChI is InChI=1S/C36H37F3N10O8/c1-18(2)21-12-22(26(52)13-25(21)51)31-44-45-35(56)49(31)20-4-3-19(23(37)11-20)16-46-7-9-47(10-8-46)29-15-40-24(14-41-29)32(54)42-28-5-6-48(34(55)43-28)33-36(38,39)30(53)27(17-50)57-33/h3-6,11-15,18,27,30,33,50-53H,7-10,16-17H2,1-2H3,(H,45,56)(H,42,43,54,55)/t27-,30-,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]-5-[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]pyrazine-2-carboxamide?

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[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]pyrazine-2-carboxamide has a molecular weight of 794.75 g/mol, XLogP of 1.71, 10 rotatable bonds, 6 hydrogen bond donors, and 16 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]-5-[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]pyrazine-2-carboxamide is sourced from PubChem (CID 136962841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).