About N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide
N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide (PubChem CID 134340144) has the molecular formula C30H37FN6O2
and a molecular weight of 532.66 g/mol. Its IUPAC name is N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide.
Molecular Properties
| Compound Name | N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide |
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| PubChem CID | 134340144 |
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| Molecular Formula | C30H37FN6O2 |
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| Molecular Weight | 532.66 g/mol |
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| Exact Mass | 532.30 |
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| IUPAC Name | N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide |
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| SMILES | CCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1 |
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| InChI | InChI=1S/C30H37FN6O2/c1-4-24-9-22(8-19(3)37(24)26-16-39-17-26)34-23-10-25(14-32-13-23)36-15-20(12-33-36)27-11-28(29(31)7-18(27)2)30(38)35-21-5-6-21/h7,10-15,19,21-22,24,26,34H,4-6,8-9,16-17H2,1-3H3,(H,35,38) |
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| InChIKey | XDBBKUCIGYONMP-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 84.31 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.66 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide (CID 134340144) is N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide is CCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1.
What is the InChIKey of N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?
The InChIKey is XDBBKUCIGYONMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O2/c1-4-24-9-22(8-19(3)37(24)26-16-39-17-26)34-23-10-25(14-32-13-23)36-15-20(12-33-36)27-11-28(29(31)7-18(27)2)30(38)35-21-5-6-21/h7,10-15,19,21-22,24,26,34H,4-6,8-9,16-17H2,1-3H3,(H,35,38).
What are the key properties of N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?
N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide has a molecular weight of 532.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 134340144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).