About N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (PubChem CID 134325351) has the molecular formula C29H36N6O3
and a molecular weight of 516.65 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide |
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| PubChem CID | 134325351 |
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| Molecular Formula | C29H36N6O3 |
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| Molecular Weight | 516.65 g/mol |
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| Exact Mass | 516.28 |
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| IUPAC Name | N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(CC4COCCO4)CC3)c2)c1 |
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| InChI | InChI=1S/C29H36N6O3/c1-20-2-3-21(29(36)33-23-4-5-23)12-28(20)22-14-31-35(17-22)26-13-25(15-30-16-26)32-24-6-8-34(9-7-24)18-27-19-37-10-11-38-27/h2-3,12-17,23-24,27,32H,4-11,18-19H2,1H3,(H,33,36) |
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| InChIKey | YCUWVJGFSWOADZ-UHFFFAOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 93.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.65 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide (CID 134325351) is N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(CC4COCCO4)CC3)c2)c1.
What is the InChIKey of N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
The InChIKey is YCUWVJGFSWOADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-20-2-3-21(29(36)33-23-4-5-23)12-28(20)22-14-31-35(17-22)26-13-25(15-30-16-26)32-24-6-8-34(9-7-24)18-27-19-37-10-11-38-27/h2-3,12-17,23-24,27,32H,4-11,18-19H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide?
N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide has a molecular weight of 516.65 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide is sourced from PubChem (CID 134325351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).