4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

C24H31FN6 — CID 154620126

IUPAC4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCCN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncc(F)cc5C)N4)nc23)CC1
InChIInChI=1S/C24H31FN6/c1-3-30-10-12-31(13-11-30)21-9-5-7-19-23(21)29-24(28-19)20-8-4-6-18(27-20)22-16(2)14-17(25)15-26-22/h5,7,9,14-15,18,20,27H,3-4,6,8,10-13H2,1-2H3,(H,28,29)/t18-,20+/m0/s1
InChIKeyJTSJMWHDCUFWBL-AZUAARDMSA-N
MW422.55 g/mol
LogP4.10
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (PubChem CID 154620126) has the molecular formula C24H31FN6 and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
PubChem CID154620126
Molecular FormulaC24H31FN6
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCCN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncc(F)cc5C)N4)nc23)CC1
InChIInChI=1S/C24H31FN6/c1-3-30-10-12-31(13-11-30)21-9-5-7-19-23(21)29-24(28-19)20-8-4-6-18(27-20)22-16(2)14-17(25)15-26-22/h5,7,9,14-15,18,20,27H,3-4,6,8,10-13H2,1-2H3,(H,28,29)/t18-,20+/m0/s1
InChIKeyJTSJMWHDCUFWBL-AZUAARDMSA-N
XLogP4.10
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

2-[6-(3-chloro-2-pyridinyl)piperidin-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 145424245
2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1H-benzimidazole
CID 154620190
4-(1-methylpiperidin-4-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
CID 154620200
1-methyl-4-[2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]piperazine
CID 163885662
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
CID 145424263
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 159970479
2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 154620183
2-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 145424849
2-[(2R,6S)-6-(3-ethyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-[4-(trideuteriomethyl)piperazin-1-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(trideuteriomethyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trideuteriomethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole
CID 163669173
4-[2-[4-(2-cyclohexyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
CID 102038379
(2S,6R)-2-(3,4-dimethyl-2-pyridinyl)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-4-ol
CID 145424405
4-(4-cyclopropylpiperazin-1-yl)-2-[[2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 145424882

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (CID 154620126) is 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is CCN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncc(F)cc5C)N4)nc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The InChIKey is JTSJMWHDCUFWBL-AZUAARDMSA-N. The full InChI is InChI=1S/C24H31FN6/c1-3-30-10-12-31(13-11-30)21-9-5-7-19-23(21)29-24(28-19)20-8-4-6-18(27-20)22-16(2)14-17(25)15-26-22/h5,7,9,14-15,18,20,27H,3-4,6,8,10-13H2,1-2H3,(H,28,29)/t18-,20+/m0/s1.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole has a molecular weight of 422.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-6-(5-fluoro-3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 154620126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).