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

C26H23FN6O — CID 21092547

IUPACN-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccc(F)cc5)c4)c3c2)n[nH]1
InChIInChI=1S/C26H23FN6O/c1-15(2)12-23-29-25(33-31-23)17-6-11-22-21(14-17)24(32-30-22)16-4-3-5-18(13-16)26(34)28-20-9-7-19(27)8-10-20/h3-11,13-15H,12H2,1-2H3,(H,28,34)(H,30,32)(H,29,31,33)
InChIKeyLMWAPXNKAADPPK-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.60
Rot. Bonds6

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

N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (PubChem CID 21092547) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
PubChem CID21092547
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC NameN-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccc(F)cc5)c4)c3c2)n[nH]1
InChIInChI=1S/C26H23FN6O/c1-15(2)12-23-29-25(33-31-23)17-6-11-22-21(14-17)24(32-30-22)16-4-3-5-18(13-16)26(34)28-20-9-7-19(27)8-10-20/h3-11,13-15H,12H2,1-2H3,(H,28,34)(H,30,32)(H,29,31,33)
InChIKeyLMWAPXNKAADPPK-UHFFFAOYSA-N
XLogP5.60
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (CID 21092547) is N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is CC(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccc(F)cc5)c4)c3c2)n[nH]1.
What is the InChIKey of N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The InChIKey is LMWAPXNKAADPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c1-15(2)12-23-29-25(33-31-23)17-6-11-22-21(14-17)24(32-30-22)16-4-3-5-18(13-16)26(34)28-20-9-7-19(27)8-10-20/h3-11,13-15H,12H2,1-2H3,(H,28,34)(H,30,32)(H,29,31,33).
What are the key properties of N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide has a molecular weight of 454.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 21092547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).