About [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 129245372) has the molecular formula C30H35ClN8O
and a molecular weight of 559.12 g/mol. Its IUPAC name is [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone |
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| PubChem CID | 129245372 |
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| Molecular Formula | C30H35ClN8O |
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| Molecular Weight | 559.12 g/mol |
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| Exact Mass | 558.26 |
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| IUPAC Name | [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone |
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| SMILES | CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CCC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1 |
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| InChI | InChI=1S/C30H35ClN8O/c1-19(37-11-13-38(14-12-37)29(40)21-5-6-21)22-9-10-32-26(15-22)35-30-34-25-8-7-24(27(31)28(25)36-30)23-16-33-39(18-23)17-20-3-2-4-20/h7-10,15-16,18-21H,2-6,11-14,17H2,1H3,(H2,32,34,35,36) |
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| InChIKey | BRFXXFRZZBYAKL-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 94.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.12 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (CID 129245372) is [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CCC5)c4)ccc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is BRFXXFRZZBYAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O/c1-19(37-11-13-38(14-12-37)29(40)21-5-6-21)22-9-10-32-26(15-22)35-30-34-25-8-7-24(27(31)28(25)36-30)23-16-33-39(18-23)17-20-3-2-4-20/h7-10,15-16,18-21H,2-6,11-14,17H2,1H3,(H2,32,34,35,36).
What are the key properties of [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 559.12 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-[[4-chloro-5-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 129245372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).