3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid

C31H37F4N3O5S — CID 59162502

IUPAC3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F4N3O5S/c1-30(2,14-6-8-22-7-4-5-9-27(22)32)37-19-25(39)20-38(3)44(42,43)26-16-23(15-24(17-26)31(33,34)35)28-12-10-21(18-36-28)11-13-29(40)41/h4-5,7,9-10,12,15-18,25,37,39H,6,8,11,13-14,19-20H2,1-3H3,(H,40,41)/t25-/m1/s1
InChIKeySYMFCMGRWUOZKX-RUZDIDTESA-N
MW639.71 g/mol
LogP5.30
Rot. Bonds15

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

3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (PubChem CID 59162502) has the molecular formula C31H37F4N3O5S and a molecular weight of 639.71 g/mol. Its IUPAC name is 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
PubChem CID59162502
Molecular FormulaC31H37F4N3O5S
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Name3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F4N3O5S/c1-30(2,14-6-8-22-7-4-5-9-27(22)32)37-19-25(39)20-38(3)44(42,43)26-16-23(15-24(17-26)31(33,34)35)28-12-10-21(18-36-28)11-13-29(40)41/h4-5,7,9-10,12,15-18,25,37,39H,6,8,11,13-14,19-20H2,1-3H3,(H,40,41)/t25-/m1/s1
InChIKeySYMFCMGRWUOZKX-RUZDIDTESA-N
XLogP5.30
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (CID 59162502) is 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cc(-c2ccc(CCC(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The InChIKey is SYMFCMGRWUOZKX-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37F4N3O5S/c1-30(2,14-6-8-22-7-4-5-9-27(22)32)37-19-25(39)20-38(3)44(42,43)26-16-23(15-24(17-26)31(33,34)35)28-12-10-21(18-36-28)11-13-29(40)41/h4-5,7,9-10,12,15-18,25,37,39H,6,8,11,13-14,19-20H2,1-3H3,(H,40,41)/t25-/m1/s1.
What are the key properties of 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid has a molecular weight of 639.71 g/mol, XLogP of 5.30, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 59162502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).