About N-cyclopropyl-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-cyclopropyl-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 134325358) has the molecular formula C29H33FN6O2
and a molecular weight of 516.62 g/mol. Its IUPAC name is N-cyclopropyl-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-cyclopropyl-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 | 134325358 |
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| Molecular Formula | C29H33FN6O2 |
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| Molecular Weight | 516.62 g/mol |
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| Exact Mass | 516.26 |
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| IUPAC Name | N-cyclopropyl-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 | Cc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CC4CCC(C3)N4C3COC3)c2)c1 |
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| InChI | InChI=1S/C29H33FN6O2/c1-17-6-28(30)27(29(37)34-19-2-3-19)10-26(17)18-11-32-35(14-18)24-9-21(12-31-13-24)33-20-7-22-4-5-23(8-20)36(22)25-15-38-16-25/h6,9-14,19-20,22-23,25,33H,2-5,7-8,15-16H2,1H3,(H,34,37) |
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| InChIKey | PACCCGLYPFVBMM-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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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 | 7 |
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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 | 516.62 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 134325358) is N-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 Cc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CC4CCC(C3)N4C3COC3)c2)c1.
What is the InChIKey of N-cyclopropyl-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 PACCCGLYPFVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-17-6-28(30)27(29(37)34-19-2-3-19)10-26(17)18-11-32-35(14-18)24-9-21(12-31-13-24)33-20-7-22-4-5-23(8-20)36(22)25-15-38-16-25/h6,9-14,19-20,22-23,25,33H,2-5,7-8,15-16H2,1H3,(H,34,37).
What are the key properties of N-cyclopropyl-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-cyclopropyl-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 516.62 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-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 134325358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).