4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

C29H22F4N2O5S — CID 126668509

IUPAC4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
SMILESC[C@@]1(c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C29H22F4N2O5S/c1-28(22-11-9-19(29(31,32)33)15-21(22)17-5-7-18(8-6-17)27(36)37)13-14-40-24-16-20(10-12-23(24)28)41(38,39)35-26-4-2-3-25(30)34-26/h2-12,15-16H,13-14H2,1H3,(H,34,35)(H,36,37)/t28-/m0/s1
InChIKeyKQWFJJWHDISFSZ-NDEPHWFRSA-N
MW586.56 g/mol
LogP6.49
Rot. Bonds6

About 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 126668509) has the molecular formula C29H22F4N2O5S and a molecular weight of 586.56 g/mol. Its IUPAC name is 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
PubChem CID126668509
Molecular FormulaC29H22F4N2O5S
Molecular Weight586.56 g/mol
Exact Mass586.12
IUPAC Name4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
SMILESC[C@@]1(c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C29H22F4N2O5S/c1-28(22-11-9-19(29(31,32)33)15-21(22)17-5-7-18(8-6-17)27(36)37)13-14-40-24-16-20(10-12-23(24)28)41(38,39)35-26-4-2-3-25(30)34-26/h2-12,15-16H,13-14H2,1H3,(H,34,35)(H,36,37)/t28-/m0/s1
InChIKeyKQWFJJWHDISFSZ-NDEPHWFRSA-N
XLogP6.49
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (CID 126668509) is 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is C[C@@]1(c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21.
What is the InChIKey of 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is KQWFJJWHDISFSZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22F4N2O5S/c1-28(22-11-9-19(29(31,32)33)15-21(22)17-5-7-18(8-6-17)27(36)37)13-14-40-24-16-20(10-12-23(24)28)41(38,39)35-26-4-2-3-25(30)34-26/h2-12,15-16H,13-14H2,1H3,(H,34,35)(H,36,37)/t28-/m0/s1.
What are the key properties of 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 586.56 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 126668509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).