N-[1-[3,3-difluoro-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

C36H37F3N10O7 — CID 144840271

About N-[1-[3,3-difluoro-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-[3,3-difluoro-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 144840271) has the molecular formula C36H37F3N10O7 and a molecular weight of 778.75 g/mol. Its IUPAC name is N-[1-[3,3-difluoro-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-[3,3-difluoro-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: 144840271
• Molecular Formula: C36H37F3N10O7
• Molecular Weight: 778.75 g/mol
• Exact Mass: 778.28
• IUPAC Name: N-[1-[3,3-difluoro-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(C6OC(CO)CC6(F)F)c(=O)n5)cn4)CC3)c(F)c2)c(O)cc1O
• InChI: InChI=1S/C36H37F3N10O7/c1-19(2)23-12-24(28(52)13-27(23)51)31-44-45-35(55)49(31)21-4-3-20(25(37)11-21)17-46-7-9-47(10-8-46)30-16-40-26(15-41-30)32(53)42-29-5-6-48(34(54)43-29)33-36(38,39)14-22(18-50)56-33/h3-6,11-13,15-16,19,22,33,50-52H,7-10,14,17-18H2,1-2H3,(H,45,55)(H,42,43,53,54)
• InChIKey: PQPVJYAIQDRJIF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 216.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.75
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,3-difluoro-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-[3,3-difluoro-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 144840271) is N-[1-[3,3-difluoro-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-[3,3-difluoro-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-[3,3-difluoro-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(C6OC(CO)CC6(F)F)c(=O)n5)cn4)CC3)c(F)c2)c(O)cc1O.

What is the InChIKey of N-[1-[3,3-difluoro-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 PQPVJYAIQDRJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N10O7/c1-19(2)23-12-24(28(52)13-27(23)51)31-44-45-35(55)49(31)21-4-3-20(25(37)11-21)17-46-7-9-47(10-8-46)30-16-40-26(15-41-30)32(53)42-29-5-6-48(34(54)43-29)33-36(38,39)14-22(18-50)56-33/h3-6,11-13,15-16,19,22,33,50-52H,7-10,14,17-18H2,1-2H3,(H,45,55)(H,42,43,53,54).

What are the key properties of N-[1-[3,3-difluoro-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-[3,3-difluoro-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 778.75 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,3-difluoro-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 144840271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).