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

C25H22FN7O — CID 20789070

IUPAC3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)benzamide
SMILESCN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccc(F)cc5)c4)c3c2)n[nH]1
InChIInChI=1S/C25H22FN7O/c1-33(2)14-22-28-24(32-30-22)16-6-11-21-20(13-16)23(31-29-21)15-4-3-5-17(12-15)25(34)27-19-9-7-18(26)8-10-19/h3-13H,14H2,1-2H3,(H,27,34)(H,29,31)(H,28,30,32)
InChIKeyJDKHXMXHRLRNGM-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.47
Rot. Bonds6

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

3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 20789070) has the molecular formula C25H22FN7O and a molecular weight of 455.50 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)benzamide.

Molecular Properties

Compound Name3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)benzamide
PubChem CID20789070
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)benzamide
SMILESCN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccc(F)cc5)c4)c3c2)n[nH]1
InChIInChI=1S/C25H22FN7O/c1-33(2)14-22-28-24(32-30-22)16-6-11-21-20(13-16)23(31-29-21)15-4-3-5-17(12-15)25(34)27-19-9-7-18(26)8-10-19/h3-13H,14H2,1-2H3,(H,27,34)(H,29,31)(H,28,30,32)
InChIKeyJDKHXMXHRLRNGM-UHFFFAOYSA-N
XLogP4.47
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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US10023564, Example 22
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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)benzamide?
The IUPAC name of 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)benzamide (CID 20789070) is 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)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)benzamide?
The canonical SMILES for 3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)benzamide is CN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccc(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)benzamide?
The InChIKey is JDKHXMXHRLRNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-33(2)14-22-28-24(32-30-22)16-6-11-21-20(13-16)23(31-29-21)15-4-3-5-17(12-15)25(34)27-19-9-7-18(26)8-10-19/h3-13H,14H2,1-2H3,(H,27,34)(H,29,31)(H,28,30,32).
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)benzamide?
3-[5-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 455.50 g/mol, XLogP of 4.47, 6 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)benzamide is sourced from PubChem (CID 20789070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).