3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid

C24H19F4N3O2 — CID 59773044

IUPAC3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2cn(-c3cc(C(F)(F)F)c(-c4ccccc4)cc3F)nc2c1
InChIInChI=1S/C24H19F4N3O2/c25-20-11-18(16-4-2-1-3-5-16)19(24(26,27)28)12-22(20)31-14-17-7-6-15(10-21(17)30-31)13-29-9-8-23(32)33/h1-7,10-12,14,29H,8-9,13H2,(H,32,33)
InChIKeyXBQXKNCFOFPSDT-UHFFFAOYSA-N
MW457.43 g/mol
LogP5.41
Rot. Bonds7

About 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid

3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid (PubChem CID 59773044) has the molecular formula C24H19F4N3O2 and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
PubChem CID59773044
Molecular FormulaC24H19F4N3O2
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2cn(-c3cc(C(F)(F)F)c(-c4ccccc4)cc3F)nc2c1
InChIInChI=1S/C24H19F4N3O2/c25-20-11-18(16-4-2-1-3-5-16)19(24(26,27)28)12-22(20)31-14-17-7-6-15(10-21(17)30-31)13-29-9-8-23(32)33/h1-7,10-12,14,29H,8-9,13H2,(H,32,33)
InChIKeyXBQXKNCFOFPSDT-UHFFFAOYSA-N
XLogP5.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 55.41
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-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid (CID 59773044) is 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2cn(-c3cc(C(F)(F)F)c(-c4ccccc4)cc3F)nc2c1.
What is the InChIKey of 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
The InChIKey is XBQXKNCFOFPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O2/c25-20-11-18(16-4-2-1-3-5-16)19(24(26,27)28)12-22(20)31-14-17-7-6-15(10-21(17)30-31)13-29-9-8-23(32)33/h1-7,10-12,14,29H,8-9,13H2,(H,32,33).
What are the key properties of 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid?
3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid has a molecular weight of 457.43 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).