4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

C26H35F4N3O5S — CID 59162377

IUPAC4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccc(F)nc1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H35F4N3O5S/c1-25(2,11-5-7-18-9-10-23(27)31-15-18)32-16-21(34)17-33(3)39(37,38)22-13-19(6-4-8-24(35)36)12-20(14-22)26(28,29)30/h9-10,12-15,21,32,34H,4-8,11,16-17H2,1-3H3,(H,35,36)/t21-/m1/s1
InChIKeyXGROQGULSWRYAK-OAQYLSRUSA-N
MW577.64 g/mol
LogP4.02
Rot. Bonds15

About 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 59162377) has the molecular formula C26H35F4N3O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID59162377
Molecular FormulaC26H35F4N3O5S
Molecular Weight577.64 g/mol
Exact Mass577.22
IUPAC Name4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccc(F)nc1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H35F4N3O5S/c1-25(2,11-5-7-18-9-10-23(27)31-15-18)32-16-21(34)17-33(3)39(37,38)22-13-19(6-4-8-24(35)36)12-20(14-22)26(28,29)30/h9-10,12-15,21,32,34H,4-8,11,16-17H2,1-3H3,(H,35,36)/t21-/m1/s1
InChIKeyXGROQGULSWRYAK-OAQYLSRUSA-N
XLogP4.02
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid with MolForge

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Related Compounds

8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
3-{3-Pyridin-3-ylmethyl-5-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10670672
3-[3-(2-Benzenesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10764803
3-{3-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10789321
(E)-6-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 44374845
8-(Benzenesulfonamido)-7-(3-pyridinyl)octanoic acid
CID 131713
3-[3-[2-(Benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoic acid
CID 19379893
3-[3-[2-(Benzenesulfonamido)ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoic acid
CID 19711364
methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate
CID 102200874
Ethyl 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10766746

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (CID 59162377) is 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccc(F)nc1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is XGROQGULSWRYAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35F4N3O5S/c1-25(2,11-5-7-18-9-10-23(27)31-15-18)32-16-21(34)17-33(3)39(37,38)22-13-19(6-4-8-24(35)36)12-20(14-22)26(28,29)30/h9-10,12-15,21,32,34H,4-8,11,16-17H2,1-3H3,(H,35,36)/t21-/m1/s1.
What are the key properties of 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 577.64 g/mol, XLogP of 4.02, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-3-[[5-(6-fluoro-3-pyridinyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 59162377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).