4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C36H35F6N3O6S — CID 156851786

IUPAC4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)n1
InChIInChI=1S/C36H35F6N3O6S/c1-35(2,3)25-13-19(14-26(43-25)36(4,5)6)16-45(21-11-12-22(34(48)49)24(46)15-21)27(47)18-44(17-20-9-7-8-10-23(20)37)52(50,51)33-31(41)29(39)28(38)30(40)32(33)42/h7-15,46H,16-18H2,1-6H3,(H,48,49)
InChIKeyJXJFMZREXXXDLC-UHFFFAOYSA-N
MW751.75 g/mol
LogP7.34
Rot. Bonds10

About 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 156851786) has the molecular formula C36H35F6N3O6S and a molecular weight of 751.75 g/mol. Its IUPAC name is 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID156851786
Molecular FormulaC36H35F6N3O6S
Molecular Weight751.75 g/mol
Exact Mass751.22
IUPAC Name4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)n1
InChIInChI=1S/C36H35F6N3O6S/c1-35(2,3)25-13-19(14-26(43-25)36(4,5)6)16-45(21-11-12-22(34(48)49)24(46)15-21)27(47)18-44(17-20-9-7-8-10-23(20)37)52(50,51)33-31(41)29(39)28(38)30(40)32(33)42/h7-15,46H,16-18H2,1-6H3,(H,48,49)
InChIKeyJXJFMZREXXXDLC-UHFFFAOYSA-N
XLogP7.34
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.75
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 156851786) is 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)n1.
What is the InChIKey of 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is JXJFMZREXXXDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F6N3O6S/c1-35(2,3)25-13-19(14-26(43-25)36(4,5)6)16-45(21-11-12-22(34(48)49)24(46)15-21)27(47)18-44(17-20-9-7-8-10-23(20)37)52(50,51)33-31(41)29(39)28(38)30(40)32(33)42/h7-15,46H,16-18H2,1-6H3,(H,48,49).
What are the key properties of 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 751.75 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-ditert-butyl-4-pyridinyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 156851786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).