3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

C25H27F3N4O4S — CID 154674653

IUPAC3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C(C)C)n2)n1
InChIInChI=1S/C25H27F3N4O4S/c1-4-32(15-14-23(33)34)21-10-7-11-22(30-21)37(35,36)31-20-13-12-19(25(26,27)28)24(29-20)18-9-6-5-8-17(18)16(2)3/h5-13,16H,4,14-15H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyPJAPKNSOUAPQEI-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.39
Rot. Bonds10

About 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 154674653) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
PubChem CID154674653
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC Name3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C(C)C)n2)n1
InChIInChI=1S/C25H27F3N4O4S/c1-4-32(15-14-23(33)34)21-10-7-11-22(30-21)37(35,36)31-20-13-12-19(25(26,27)28)24(29-20)18-9-6-5-8-17(18)16(2)3/h5-13,16H,4,14-15H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyPJAPKNSOUAPQEI-UHFFFAOYSA-N
XLogP5.39
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (CID 154674653) is 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is CCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C(C)C)n2)n1.
What is the InChIKey of 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is PJAPKNSOUAPQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-4-32(15-14-23(33)34)21-10-7-11-22(30-21)37(35,36)31-20-13-12-19(25(26,27)28)24(29-20)18-9-6-5-8-17(18)16(2)3/h5-13,16H,4,14-15H2,1-3H3,(H,29,31)(H,33,34).
What are the key properties of 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 536.58 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 154674653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).