6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole

C29H32ClFN6 — CID 167213577

IUPAC6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole
SMILESCc1cc(F)cc(-c2cnc(N3CCN(C)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCCCC2)c1
InChIInChI=1S/C29H32ClFN6/c1-19-14-20(16-22(31)15-19)23-18-32-29(37-12-10-35(2)11-13-37)26(27(23)36-8-4-3-5-9-36)28-33-24-7-6-21(30)17-25(24)34-28/h6-7,14-18H,3-5,8-13H2,1-2H3,(H,33,34)
InChIKeyZFSOFGQZVQWGLX-UHFFFAOYSA-N
MW519.07 g/mol
LogP6.13
Rot. Bonds4

About 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole

6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole (PubChem CID 167213577) has the molecular formula C29H32ClFN6 and a molecular weight of 519.07 g/mol. Its IUPAC name is 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole
PubChem CID167213577
Molecular FormulaC29H32ClFN6
Molecular Weight519.07 g/mol
Exact Mass518.24
IUPAC Name6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole
SMILESCc1cc(F)cc(-c2cnc(N3CCN(C)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCCCC2)c1
InChIInChI=1S/C29H32ClFN6/c1-19-14-20(16-22(31)15-19)23-18-32-29(37-12-10-35(2)11-13-37)26(27(23)36-8-4-3-5-9-36)28-33-24-7-6-21(30)17-25(24)34-28/h6-7,14-18H,3-5,8-13H2,1-2H3,(H,33,34)
InChIKeyZFSOFGQZVQWGLX-UHFFFAOYSA-N
XLogP6.13
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole (CID 167213577) is 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole is Cc1cc(F)cc(-c2cnc(N3CCN(C)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCCCC2)c1.
What is the InChIKey of 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole?
The InChIKey is ZFSOFGQZVQWGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6/c1-19-14-20(16-22(31)15-19)23-18-32-29(37-12-10-35(2)11-13-37)26(27(23)36-8-4-3-5-9-36)28-33-24-7-6-21(30)17-25(24)34-28/h6-7,14-18H,3-5,8-13H2,1-2H3,(H,33,34).
What are the key properties of 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole?
6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole has a molecular weight of 519.07 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(3-fluoro-5-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-piperidin-1-yl-3-pyridinyl]-1H-benzimidazole is sourced from PubChem (CID 167213577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).