[[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate

C26H27F4N5O5S — CID 146525547

About [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate

[[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate (PubChem CID 146525547) has the molecular formula C26H27F4N5O5S and a molecular weight of 597.59 g/mol. Its IUPAC name is [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate.

Molecular Properties

• Compound Name: [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate
• PubChem CID: 146525547
• Molecular Formula: C26H27F4N5O5S
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.17
• IUPAC Name: [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate
• SMILES: CN(COC=O)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1O
• InChI: InChI=1S/C26H27F4N5O5S/c1-35(14-40-15-36)22-10-17(16-3-2-4-18(9-16)26(28,29)30)5-6-20(22)33-21-11-19(27)24(12-23(21)37)41(38,39)34-25-7-8-31-13-32-25/h2-4,7-9,11-13,15,17,20,22,33,37H,5-6,10,14H2,1H3,(H,31,32,34)/t17-,20-,22-/m0/s1
• InChIKey: BJHJIRLZKYMFOO-XJABCFGWSA-N
• XLogP: 4.32
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate?

The IUPAC name of [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate (CID 146525547) is [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate.

What is the SMILES notation for [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate?

The canonical SMILES for [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate is CN(COC=O)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1O.

What is the InChIKey of [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate?

The InChIKey is BJHJIRLZKYMFOO-XJABCFGWSA-N. The full InChI is InChI=1S/C26H27F4N5O5S/c1-35(14-40-15-36)22-10-17(16-3-2-4-18(9-16)26(28,29)30)5-6-20(22)33-21-11-19(27)24(12-23(21)37)41(38,39)34-25-7-8-31-13-32-25/h2-4,7-9,11-13,15,17,20,22,33,37H,5-6,10,14H2,1H3,(H,31,32,34)/t17-,20-,22-/m0/s1.

What are the key properties of [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate?

[[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate has a molecular weight of 597.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate is sourced from PubChem (CID 146525547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).