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

C35H39F3N8O9 — CID 137078704

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

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide (PubChem CID 137078704) has the molecular formula C35H39F3N8O9 and a molecular weight of 772.74 g/mol. Its IUPAC name is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide
• PubChem CID: 137078704
• Molecular Formula: C35H39F3N8O9
• Molecular Weight: 772.74 g/mol
• Exact Mass: 772.28
• IUPAC Name: N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCC(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)CC3)c(F)c2)c(O)cc1O
• InChI: InChI=1S/C35H39F3N8O9/c1-18(2)21-14-22(25(49)15-24(21)48)31-41-42-34(54)46(31)20-4-3-19(23(36)13-20)16-43-9-11-44(12-10-43)29(51)6-5-28(50)39-27-7-8-45(33(53)40-27)32-35(37,38)30(52)26(17-47)55-32/h3-4,7-8,13-15,18,26,30,32,47-49,52H,5-6,9-12,16-17H2,1-2H3,(H,42,54)(H,39,40,50,53)
• InChIKey: XFSSDSGRHQZWJK-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 228.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.74
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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]-4-[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]-4-oxobutanamide?

The IUPAC name of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide (CID 137078704) is N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide.

What is the SMILES notation for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide?

The canonical SMILES for N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCC(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)CC3)c(F)c2)c(O)cc1O.

What is the InChIKey of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide?

The InChIKey is XFSSDSGRHQZWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N8O9/c1-18(2)21-14-22(25(49)15-24(21)48)31-41-42-34(54)46(31)20-4-3-19(23(36)13-20)16-43-9-11-44(12-10-43)29(51)6-5-28(50)39-27-7-8-45(33(53)40-27)32-35(37,38)30(52)26(17-47)55-32/h3-4,7-8,13-15,18,26,30,32,47-49,52H,5-6,9-12,16-17H2,1-2H3,(H,42,54)(H,39,40,50,53).

What are the key properties of N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide?

N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[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]-4-oxobutanamide has a molecular weight of 772.74 g/mol, XLogP of 1.41, 11 rotatable bonds, 6 hydrogen bond donors, and 14 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]-4-[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]-4-oxobutanamide is sourced from PubChem (CID 137078704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).