(2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate

C44H49F5N8O6 — CID 176577888

About (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate (PubChem CID 176577888) has the molecular formula C44H49F5N8O6 and a molecular weight of 880.92 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
• PubChem CID: 176577888
• Molecular Formula: C44H49F5N8O6
• Molecular Weight: 880.92 g/mol
• Exact Mass: 880.37
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
• SMILES: CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)Oc5c(F)c(F)c(F)c(F)c5F)CC4)CC3)c(NC(=O)CN(Cc3ccncn3)C(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C44H49F5N8O6/c1-5-27-7-6-8-29(19-27)30-20-32(53-33(58)24-57(43(61)63-44(2,3)4)23-31-9-12-50-26-52-31)40(51-21-30)42(60)56-13-10-28(11-14-56)22-54-15-17-55(18-16-54)25-34(59)62-41-38(48)36(46)35(45)37(47)39(41)49/h6-9,12,19-21,26,28H,5,10-11,13-18,22-25H2,1-4H3,(H,53,58)
• InChIKey: OKHQWIDSQZXEKK-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 150.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.92
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate (CID 176577888) is (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate is CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)Oc5c(F)c(F)c(F)c(F)c5F)CC4)CC3)c(NC(=O)CN(Cc3ccncn3)C(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?

The InChIKey is OKHQWIDSQZXEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F5N8O6/c1-5-27-7-6-8-29(19-27)30-20-32(53-33(58)24-57(43(61)63-44(2,3)4)23-31-9-12-50-26-52-31)40(51-21-30)42(60)56-13-10-28(11-14-56)22-54-15-17-55(18-16-54)25-34(59)62-41-38(48)36(46)35(45)37(47)39(41)49/h6-9,12,19-21,26,28H,5,10-11,13-18,22-25H2,1-4H3,(H,53,58).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?

(2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 880.92 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 176577888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).