2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

C26H25FN6O — CID 135928476

IUPAC2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1cc(F)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C26H25FN6O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOCBSRJOAZOWGSW-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.67
Rot. Bonds4

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

2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 135928476) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID135928476
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCOc1cc(F)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIInChI=1S/C26H25FN6O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOCBSRJOAZOWGSW-UHFFFAOYSA-N
XLogP4.67
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 135928476) is 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is COc1cc(F)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1.
What is the InChIKey of 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is OCBSRJOAZOWGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 456.53 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 135928476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).