6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile

C26H24FN5 — CID 155817684

IUPAC6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile
SMILESCc1cccc(F)c1-c1cc2c(cnn2-c2ccc(N3CCN(C)CC3)cc2)cc1C#N
InChIInChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3
InChIKeyYCDUCYZVJNKJTL-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.76
Rot. Bonds3

About 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile

6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile (PubChem CID 155817684) has the molecular formula C26H24FN5 and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile.

Molecular Properties

Compound Name6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile
PubChem CID155817684
Molecular FormulaC26H24FN5
Molecular Weight425.51 g/mol
Exact Mass425.20
IUPAC Name6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile
SMILESCc1cccc(F)c1-c1cc2c(cnn2-c2ccc(N3CCN(C)CC3)cc2)cc1C#N
InChIInChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3
InChIKeyYCDUCYZVJNKJTL-UHFFFAOYSA-N
XLogP4.76
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile?
The IUPAC name of 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile (CID 155817684) is 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile.
What is the SMILES notation for 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile?
The canonical SMILES for 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile is Cc1cccc(F)c1-c1cc2c(cnn2-c2ccc(N3CCN(C)CC3)cc2)cc1C#N.
What is the InChIKey of 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile?
The InChIKey is YCDUCYZVJNKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3.
What are the key properties of 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile?
6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile has a molecular weight of 425.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]indazole-5-carbonitrile is sourced from PubChem (CID 155817684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).