4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

C28H20F4N2O5S — CID 126649841

IUPAC4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1
InChIInChI=1S/C28H20F4N2O5S/c29-25-2-1-3-26(33-25)34-40(37,38)19-9-11-22-21(12-13-39-24(22)15-19)20-10-8-18(28(30,31)32)14-23(20)16-4-6-17(7-5-16)27(35)36/h1-11,14-15,21H,12-13H2,(H,33,34)(H,35,36)/t21-/m1/s1
InChIKeyFPZBPRHCYCZSPK-OAQYLSRUSA-N
MW572.54 g/mol
LogP6.32
Rot. Bonds6

About 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 126649841) has the molecular formula C28H20F4N2O5S and a molecular weight of 572.54 g/mol. Its IUPAC name is 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
PubChem CID126649841
Molecular FormulaC28H20F4N2O5S
Molecular Weight572.54 g/mol
Exact Mass572.10
IUPAC Name4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1
InChIInChI=1S/C28H20F4N2O5S/c29-25-2-1-3-26(33-25)34-40(37,38)19-9-11-22-21(12-13-39-24(22)15-19)20-10-8-18(28(30,31)32)14-23(20)16-4-6-17(7-5-16)27(35)36/h1-11,14-15,21H,12-13H2,(H,33,34)(H,35,36)/t21-/m1/s1
InChIKeyFPZBPRHCYCZSPK-OAQYLSRUSA-N
XLogP6.32
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (CID 126649841) is 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1.
What is the InChIKey of 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is FPZBPRHCYCZSPK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H20F4N2O5S/c29-25-2-1-3-26(33-25)34-40(37,38)19-9-11-22-21(12-13-39-24(22)15-19)20-10-8-18(28(30,31)32)14-23(20)16-4-6-17(7-5-16)27(35)36/h1-11,14-15,21H,12-13H2,(H,33,34)(H,35,36)/t21-/m1/s1.
What are the key properties of 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 572.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 126649841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).