3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid

C18H13F5N2O2 — CID 66888819

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nn(Cc2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H13F5N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-5-2-11(18(21,22)23)7-13(16)15(24-25)4-6-17(26)27/h1-3,5,7-8H,4,6,9H2,(H,26,27)
InChIKeyTWBXBUHWGJRADK-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.40
Rot. Bonds5

About 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid

3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid (PubChem CID 66888819) has the molecular formula C18H13F5N2O2 and a molecular weight of 384.30 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid
PubChem CID66888819
Molecular FormulaC18H13F5N2O2
Molecular Weight384.30 g/mol
Exact Mass384.09
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nn(Cc2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C18H13F5N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-5-2-11(18(21,22)23)7-13(16)15(24-25)4-6-17(26)27/h1-3,5,7-8H,4,6,9H2,(H,26,27)
InChIKeyTWBXBUHWGJRADK-UHFFFAOYSA-N
XLogP4.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid (CID 66888819) is 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid is O=C(O)CCc1nn(Cc2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid?
The InChIKey is TWBXBUHWGJRADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-5-2-11(18(21,22)23)7-13(16)15(24-25)4-6-17(26)27/h1-3,5,7-8H,4,6,9H2,(H,26,27).
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid?
3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid has a molecular weight of 384.30 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid is sourced from PubChem (CID 66888819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).