2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

C25H24FN7 — CID 135928478

IUPAC2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc45)nc23)CC1
InChIInChI=1S/C25H24FN7/c1-32-9-11-33(12-10-32)22-4-2-3-20-24(22)29-25(28-20)23-17-7-5-16(14-21(17)30-31-23)15-6-8-19(27)18(26)13-15/h2-8,13-14H,9-12,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyQFMIUUHQPLSESZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.25
Rot. Bonds3

About 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (PubChem CID 135928478) has the molecular formula C25H24FN7 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
PubChem CID135928478
Molecular FormulaC25H24FN7
Molecular Weight441.51 g/mol
Exact Mass441.21
IUPAC Name2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc45)nc23)CC1
InChIInChI=1S/C25H24FN7/c1-32-9-11-33(12-10-32)22-4-2-3-20-24(22)29-25(28-20)23-17-7-5-16(14-21(17)30-31-23)15-6-8-19(27)18(26)13-15/h2-8,13-14H,9-12,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyQFMIUUHQPLSESZ-UHFFFAOYSA-N
XLogP4.25
TPSA89.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The IUPAC name of 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (CID 135928478) is 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The canonical SMILES for 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc45)nc23)CC1.
What is the InChIKey of 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The InChIKey is QFMIUUHQPLSESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7/c1-32-9-11-33(12-10-32)22-4-2-3-20-24(22)29-25(28-20)23-17-7-5-16(14-21(17)30-31-23)15-6-8-19(27)18(26)13-15/h2-8,13-14H,9-12,27H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline has a molecular weight of 441.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is sourced from PubChem (CID 135928478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).