3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide

C26H24FN7O — CID 20789067

IUPAC3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)NCc5ccc(F)cc5)c4)c3c2)n[nH]1
InChIInChI=1S/C26H24FN7O/c1-34(2)15-23-29-25(33-31-23)18-8-11-22-21(13-18)24(32-30-22)17-4-3-5-19(12-17)26(35)28-14-16-6-9-20(27)10-7-16/h3-13H,14-15H2,1-2H3,(H,28,35)(H,30,32)(H,29,31,33)
InChIKeyJWEOKGMMMYYSLC-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.15
Rot. Bonds7

About 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide

3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 20789067) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID20789067
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)NCc5ccc(F)cc5)c4)c3c2)n[nH]1
InChIInChI=1S/C26H24FN7O/c1-34(2)15-23-29-25(33-31-23)18-8-11-22-21(13-18)24(32-30-22)17-4-3-5-19(12-17)26(35)28-14-16-6-9-20(27)10-7-16/h3-13H,14-15H2,1-2H3,(H,28,35)(H,30,32)(H,29,31,33)
InChIKeyJWEOKGMMMYYSLC-UHFFFAOYSA-N
XLogP4.15
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 20789067) is 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide is CN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)NCc5ccc(F)cc5)c4)c3c2)n[nH]1.
What is the InChIKey of 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is JWEOKGMMMYYSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-34(2)15-23-29-25(33-31-23)18-8-11-22-21(13-18)24(32-30-22)17-4-3-5-19(12-17)26(35)28-14-16-6-9-20(27)10-7-16/h3-13H,14-15H2,1-2H3,(H,28,35)(H,30,32)(H,29,31,33).
What are the key properties of 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 469.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 20789067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).