3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid

C24H20F3N3O2 — CID 59773040

IUPAC3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2cn(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)21-13-19(8-9-20(21)17-4-2-1-3-5-17)30-15-18-7-6-16(12-22(18)29-30)14-28-11-10-23(31)32/h1-9,12-13,15,28H,10-11,14H2,(H,31,32)
InChIKeyIBARZNMSEDPRAM-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.28
Rot. Bonds7

About 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid

3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid (PubChem CID 59773040) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
PubChem CID59773040
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2cn(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)21-13-19(8-9-20(21)17-4-2-1-3-5-17)30-15-18-7-6-16(12-22(18)29-30)14-28-11-10-23(31)32/h1-9,12-13,15,28H,10-11,14H2,(H,31,32)
InChIKeyIBARZNMSEDPRAM-UHFFFAOYSA-N
XLogP5.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid (CID 59773040) is 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2cn(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
The InChIKey is IBARZNMSEDPRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c25-24(26,27)21-13-19(8-9-20(21)17-4-2-1-3-5-17)30-15-18-7-6-16(12-22(18)29-30)14-28-11-10-23(31)32/h1-9,12-13,15,28H,10-11,14H2,(H,31,32).
What are the key properties of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid has a molecular weight of 439.44 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).