4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid

C19H15F5N2O2 — CID 69403610

IUPAC4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid
SMILESO=C(O)CCCc1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H15F5N2O2/c20-13-6-4-11(15(21)9-13)10-26-17-8-12(19(22,23)24)5-7-14(17)16(25-26)2-1-3-18(27)28/h4-9H,1-3,10H2,(H,27,28)
InChIKeyGMRHZVMTRAULOD-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.79
Rot. Bonds6

About 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid

4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid (PubChem CID 69403610) has the molecular formula C19H15F5N2O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid
PubChem CID69403610
Molecular FormulaC19H15F5N2O2
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid
SMILESO=C(O)CCCc1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H15F5N2O2/c20-13-6-4-11(15(21)9-13)10-26-17-8-12(19(22,23)24)5-7-14(17)16(25-26)2-1-3-18(27)28/h4-9H,1-3,10H2,(H,27,28)
InChIKeyGMRHZVMTRAULOD-UHFFFAOYSA-N
XLogP4.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid (CID 69403610) is 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid is O=C(O)CCCc1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid?
The InChIKey is GMRHZVMTRAULOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O2/c20-13-6-4-11(15(21)9-13)10-26-17-8-12(19(22,23)24)5-7-14(17)16(25-26)2-1-3-18(27)28/h4-9H,1-3,10H2,(H,27,28).
What are the key properties of 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid?
4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid has a molecular weight of 398.33 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid is sourced from PubChem (CID 69403610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).