About N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 154999636) has the molecular formula C30H37FN6O2
and a molecular weight of 532.66 g/mol. Its IUPAC name is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
Molecular Properties
| Compound Name | N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide |
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| PubChem CID | 154999636 |
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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-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide |
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| SMILES | CCC(C)NC(=O)c1cc(-c2cnn(-c3cncc(NC4CC5CCC(C4)N5C4COC4)c3)c2)c(C)cc1F |
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| InChI | InChI=1S/C30H37FN6O2/c1-4-19(3)34-30(38)28-11-27(18(2)7-29(28)31)20-12-33-36(15-20)25-10-22(13-32-14-25)35-21-8-23-5-6-24(9-21)37(23)26-16-39-17-26/h7,10-15,19,21,23-24,26,35H,4-6,8-9,16-17H2,1-3H3,(H,34,38) |
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| InChIKey | DBOPJOMVBUMFCI-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 |
Analyze N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 154999636) is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is CCC(C)NC(=O)c1cc(-c2cnn(-c3cncc(NC4CC5CCC(C4)N5C4COC4)c3)c2)c(C)cc1F.
What is the InChIKey of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is DBOPJOMVBUMFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O2/c1-4-19(3)34-30(38)28-11-27(18(2)7-29(28)31)20-12-33-36(15-20)25-10-22(13-32-14-25)35-21-8-23-5-6-24(9-21)37(23)26-16-39-17-26/h7,10-15,19,21,23-24,26,35H,4-6,8-9,16-17H2,1-3H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide 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-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 154999636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).