About N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963131) has the molecular formula C29H26ClFN6O3
and a molecular weight of 561.02 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide |
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| PubChem CID | 126963131 |
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| Molecular Formula | C29H26ClFN6O3 |
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| Molecular Weight | 561.02 g/mol |
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| Exact Mass | 560.17 |
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| IUPAC Name | N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide |
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| SMILES | CC(=O)N1CCC(NC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C29H26ClFN6O3/c1-18(38)36-13-10-19(11-14-36)33-29(40)26-17-27(37(35-26)20-7-3-2-4-8-20)34-28(39)21-15-22(24(31)16-23(21)30)25-9-5-6-12-32-25/h2-9,12,15-17,19H,10-11,13-14H2,1H3,(H,33,40)(H,34,39) |
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| InChIKey | JTVXYLCTGCOSBH-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 109.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.02 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (CID 126963131) is N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is CC(=O)N1CCC(NC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is JTVXYLCTGCOSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O3/c1-18(38)36-13-10-19(11-14-36)33-29(40)26-17-27(37(35-26)20-7-3-2-4-8-20)34-28(39)21-15-22(24(31)16-23(21)30)25-9-5-6-12-32-25/h2-9,12,15-17,19H,10-11,13-14H2,1H3,(H,33,40)(H,34,39).
What are the key properties of N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 561.02 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).