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

C39H47F2N9O9 — CID 136962836

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

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[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]acetyl]piperidine-4-carboxamide (PubChem CID 136962836) has the molecular formula C39H47F2N9O9 and a molecular weight of 823.85 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]-1-[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]acetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[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]acetyl]piperidine-4-carboxamide
• PubChem CID: 136962836
• Molecular Formula: C39H47F2N9O9
• Molecular Weight: 823.85 g/mol
• Exact Mass: 823.35
• IUPAC Name: N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[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]acetyl]piperidine-4-carboxamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CC(=O)N4CCC(C(=O)Nc5ccn([C@@H]6O[C@H](CO)[C@@H](O)C6(F)F)c(=O)n5)CC4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C39H47F2N9O9/c1-22(2)26-17-27(29(53)18-28(26)52)34-44-45-38(58)50(34)25-5-3-23(4-6-25)19-46-13-15-47(16-14-46)20-32(54)48-10-7-24(8-11-48)35(56)42-31-9-12-49(37(57)43-31)36-39(40,41)33(55)30(21-51)59-36/h3-6,9,12,17-18,22,24,30,33,36,51-53,55H,7-8,10-11,13-16,19-21H2,1-2H3,(H,45,58)(H,42,43,56,57)/t30-,33-,36-/m1/s1
• InChIKey: HRMARLHSBHQRRC-VKJNLCHUSA-N
• XLogP: 1.20
• TPSA: 231.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.85
LogP ≤ 5	1.20
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]-1-[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]acetyl]piperidine-4-carboxamide?

The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[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]acetyl]piperidine-4-carboxamide (CID 136962836) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[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]acetyl]piperidine-4-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]-1-[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]acetyl]piperidine-4-carboxamide?

The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[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]acetyl]piperidine-4-carboxamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CC(=O)N4CCC(C(=O)Nc5ccn([C@@H]6O[C@H](CO)[C@@H](O)C6(F)F)c(=O)n5)CC4)CC3)cc2)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]-1-[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]acetyl]piperidine-4-carboxamide?

The InChIKey is HRMARLHSBHQRRC-VKJNLCHUSA-N. The full InChI is InChI=1S/C39H47F2N9O9/c1-22(2)26-17-27(29(53)18-28(26)52)34-44-45-38(58)50(34)25-5-3-23(4-6-25)19-46-13-15-47(16-14-46)20-32(54)48-10-7-24(8-11-48)35(56)42-31-9-12-49(37(57)43-31)36-39(40,41)33(55)30(21-51)59-36/h3-6,9,12,17-18,22,24,30,33,36,51-53,55H,7-8,10-11,13-16,19-21H2,1-2H3,(H,45,58)(H,42,43,56,57)/t30-,33-,36-/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]-1-[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]acetyl]piperidine-4-carboxamide?

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-1-[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]acetyl]piperidine-4-carboxamide has a molecular weight of 823.85 g/mol, XLogP of 1.20, 11 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]-1-[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]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 136962836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).