About [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
[4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 129245914) has the molecular formula C26H25ClFN7O
and a molecular weight of 505.99 g/mol. Its IUPAC name is [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone |
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| PubChem CID | 129245914 |
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| Molecular Formula | C26H25ClFN7O |
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| Molecular Weight | 505.99 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone |
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| SMILES | O=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5c(F)cncc5Cl)cc4[nH]3)c2)CC1 |
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| InChI | InChI=1S/C26H25ClFN7O/c27-19-13-29-14-20(28)24(19)18-3-4-21-22(12-18)32-26(31-21)33-23-11-16(5-6-30-23)15-34-7-9-35(10-8-34)25(36)17-1-2-17/h3-6,11-14,17H,1-2,7-10,15H2,(H2,30,31,32,33) |
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| InChIKey | BTJUZTSLJGVXKY-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 90.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.99 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (CID 129245914) is [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5c(F)cncc5Cl)cc4[nH]3)c2)CC1.
What is the InChIKey of [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is BTJUZTSLJGVXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O/c27-19-13-29-14-20(28)24(19)18-3-4-21-22(12-18)32-26(31-21)33-23-11-16(5-6-30-23)15-34-7-9-35(10-8-34)25(36)17-1-2-17/h3-6,11-14,17H,1-2,7-10,15H2,(H2,30,31,32,33).
What are the key properties of [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 505.99 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 129245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).