4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole

C26H24FN7 — CID 154654111

IUPAC4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESCN1CCN(c2ccc(-c3cn[nH]c3-c3nc4c(-c5cccc(F)c5)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C26H24FN7/c1-33-10-12-34(13-11-33)23-9-8-18(15-28-23)21-16-29-32-25(21)26-30-22-7-3-6-20(24(22)31-26)17-4-2-5-19(27)14-17/h2-9,14-16H,10-13H2,1H3,(H,29,32)(H,30,31)
InChIKeySNXVBUNKGVMCHK-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.57
Rot. Bonds4

About 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole

4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole (PubChem CID 154654111) has the molecular formula C26H24FN7 and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole
PubChem CID154654111
Molecular FormulaC26H24FN7
Molecular Weight453.53 g/mol
Exact Mass453.21
IUPAC Name4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESCN1CCN(c2ccc(-c3cn[nH]c3-c3nc4c(-c5cccc(F)c5)cccc4[nH]3)cn2)CC1
InChIInChI=1S/C26H24FN7/c1-33-10-12-34(13-11-33)23-9-8-18(15-28-23)21-16-29-32-25(21)26-30-22-7-3-6-20(24(22)31-26)17-4-2-5-19(27)14-17/h2-9,14-16H,10-13H2,1H3,(H,29,32)(H,30,31)
InChIKeySNXVBUNKGVMCHK-UHFFFAOYSA-N
XLogP4.57
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole (CID 154654111) is 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole is CN1CCN(c2ccc(-c3cn[nH]c3-c3nc4c(-c5cccc(F)c5)cccc4[nH]3)cn2)CC1.
What is the InChIKey of 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The InChIKey is SNXVBUNKGVMCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7/c1-33-10-12-34(13-11-33)23-9-8-18(15-28-23)21-16-29-32-25(21)26-30-22-7-3-6-20(24(22)31-26)17-4-2-5-19(27)14-17/h2-9,14-16H,10-13H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole has a molecular weight of 453.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 154654111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).