5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid

C20H17F5N2O2 — CID 69402498

IUPAC5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H17F5N2O2/c21-14-7-5-12(16(22)10-14)11-27-18-9-13(20(23,24)25)6-8-15(18)17(26-27)3-1-2-4-19(28)29/h5-10H,1-4,11H2,(H,28,29)
InChIKeyUYZHHJVTSRYADV-UHFFFAOYSA-N
MW412.36 g/mol
LogP5.18
Rot. Bonds7

About 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid

5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid (PubChem CID 69402498) has the molecular formula C20H17F5N2O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
PubChem CID69402498
Molecular FormulaC20H17F5N2O2
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H17F5N2O2/c21-14-7-5-12(16(22)10-14)11-27-18-9-13(20(23,24)25)6-8-15(18)17(26-27)3-1-2-4-19(28)29/h5-10H,1-4,11H2,(H,28,29)
InChIKeyUYZHHJVTSRYADV-UHFFFAOYSA-N
XLogP5.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The IUPAC name of 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid (CID 69402498) is 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid is O=C(O)CCCCc1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The InChIKey is UYZHHJVTSRYADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c21-14-7-5-12(16(22)10-14)11-27-18-9-13(20(23,24)25)6-8-15(18)17(26-27)3-1-2-4-19(28)29/h5-10H,1-4,11H2,(H,28,29).
What are the key properties of 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid has a molecular weight of 412.36 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid is sourced from PubChem (CID 69402498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).