[5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate

C34H38F2N8O9 — CID 86677424

About [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate

[5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate (PubChem CID 86677424) has the molecular formula C34H38F2N8O9 and a molecular weight of 740.72 g/mol. Its IUPAC name is [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

• Compound Name: [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate
• PubChem CID: 86677424
• Molecular Formula: C34H38F2N8O9
• Molecular Weight: 740.72 g/mol
• Exact Mass: 740.27
• IUPAC Name: [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate
• SMILES: C=C(C)COC(=O)N=C(N)c1ccc(N[C@@H](c2nc(OCOC(=O)OC(C)(C)CF)n(-c3ncccn3)n2)c2cc(OC)cc(OCCO)c2F)cc1
• InChI: InChI=1S/C34H38F2N8O9/c1-20(2)17-50-32(46)41-28(37)21-7-9-22(10-8-21)40-27(24-15-23(48-5)16-25(26(24)36)49-14-13-45)29-42-31(44(43-29)30-38-11-6-12-39-30)51-19-52-33(47)53-34(3,4)18-35/h6-12,15-16,27,40,45H,1,13-14,17-19H2,2-5H3,(H2,37,41,46)/t27-/m1/s1
• InChIKey: OYYRLRKBWATLNF-HHHXNRCGSA-N
• XLogP: 4.43
• TPSA: 216.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?

The IUPAC name of [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate (CID 86677424) is [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate.

What is the SMILES notation for [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?

The canonical SMILES for [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate is C=C(C)COC(=O)N=C(N)c1ccc(N[C@@H](c2nc(OCOC(=O)OC(C)(C)CF)n(-c3ncccn3)n2)c2cc(OC)cc(OCCO)c2F)cc1.

What is the InChIKey of [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?

The InChIKey is OYYRLRKBWATLNF-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H38F2N8O9/c1-20(2)17-50-32(46)41-28(37)21-7-9-22(10-8-21)40-27(24-15-23(48-5)16-25(26(24)36)49-14-13-45)29-42-31(44(43-29)30-38-11-6-12-39-30)51-19-52-33(47)53-34(3,4)18-35/h6-12,15-16,27,40,45H,1,13-14,17-19H2,2-5H3,(H2,37,41,46)/t27-/m1/s1.

What are the key properties of [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?

[5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 740.72 g/mol, XLogP of 4.43, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 86677424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).