3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid

C18H13F3N2O2 — CID 66888844

IUPAC3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2cc(CF)ccc12
InChIInChI=1S/C18H13F3N2O2/c19-9-11-1-4-14-16(5-6-18(24)25)22-23(17(14)7-11)10-12-2-3-13(20)8-15(12)21/h1-8H,9-10H2,(H,24,25)
InChIKeyANVVXJMVTKDMTN-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.93
Rot. Bonds5

About 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid

3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 66888844) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
PubChem CID66888844
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2cc(CF)ccc12
InChIInChI=1S/C18H13F3N2O2/c19-9-11-1-4-14-16(5-6-18(24)25)22-23(17(14)7-11)10-12-2-3-13(20)8-15(12)21/h1-8H,9-10H2,(H,24,25)
InChIKeyANVVXJMVTKDMTN-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid (CID 66888844) is 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid is O=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2cc(CF)ccc12.
What is the InChIKey of 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is ANVVXJMVTKDMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-9-11-1-4-14-16(5-6-18(24)25)22-23(17(14)7-11)10-12-2-3-13(20)8-15(12)21/h1-8H,9-10H2,(H,24,25).
What are the key properties of 3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid?
3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 346.31 g/mol, XLogP of 3.93, 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]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 66888844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).