3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide

C25H19F4N3O2 — CID 68932256

IUPAC3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C25H19F4N3O2/c1-34-23-19(24(33)30-14-16-2-7-17(8-3-16)25(27,28)29)11-13-21-22(23)20(31-32-21)12-6-15-4-9-18(26)10-5-15/h2-13H,14H2,1H3,(H,30,33)(H,31,32)
InChIKeyRRIUEIUNCCDDFY-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.83
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide

3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide (PubChem CID 68932256) has the molecular formula C25H19F4N3O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide
PubChem CID68932256
Molecular FormulaC25H19F4N3O2
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C25H19F4N3O2/c1-34-23-19(24(33)30-14-16-2-7-17(8-3-16)25(27,28)29)11-13-21-22(23)20(31-32-21)12-6-15-4-9-18(26)10-5-15/h2-13H,14H2,1H3,(H,30,33)(H,31,32)
InChIKeyRRIUEIUNCCDDFY-UHFFFAOYSA-N
XLogP5.83
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide (CID 68932256) is 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide is COc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide?
The InChIKey is RRIUEIUNCCDDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2/c1-34-23-19(24(33)30-14-16-2-7-17(8-3-16)25(27,28)29)11-13-21-22(23)20(31-32-21)12-6-15-4-9-18(26)10-5-15/h2-13H,14H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide?
3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide has a molecular weight of 469.44 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 68932256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).