About N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 154999604) has the molecular formula C31H39FN6O2
and a molecular weight of 546.69 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
Molecular Properties
| Compound Name | N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide |
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| PubChem CID | 154999604 |
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| Molecular Formula | C31H39FN6O2 |
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| Molecular Weight | 546.69 g/mol |
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| Exact Mass | 546.31 |
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| IUPAC Name | N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide |
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| SMILES | CCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1 |
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| InChI | InChI=1S/C31H39FN6O2/c1-4-5-25-10-23(9-20(3)38(25)27-17-40-18-27)35-24-11-26(15-33-14-24)37-16-21(13-34-37)28-12-29(30(32)8-19(28)2)31(39)36-22-6-7-22/h8,11-16,20,22-23,25,27,35H,4-7,9-10,17-18H2,1-3H3,(H,36,39) |
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| InChIKey | KKPXEZKBCKKLMW-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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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 | 9 |
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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 | 546.69 |
| LogP ≤ 5 | 5.11 |
| 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-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 154999604) is N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is CCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1.
What is the InChIKey of N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is KKPXEZKBCKKLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2/c1-4-5-25-10-23(9-20(3)38(25)27-17-40-18-27)35-24-11-26(15-33-14-24)37-16-21(13-34-37)28-12-29(30(32)8-19(28)2)31(39)36-22-6-7-22/h8,11-16,20,22-23,25,27,35H,4-7,9-10,17-18H2,1-3H3,(H,36,39).
What are the key properties of N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 546.69 g/mol, XLogP of 5.11, 9 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-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 154999604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).