About N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 70817446) has the molecular formula C22H18F3N7O4
and a molecular weight of 501.43 g/mol. Its IUPAC name is N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide |
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| PubChem CID | 70817446 |
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| Molecular Formula | C22H18F3N7O4 |
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| Molecular Weight | 501.43 g/mol |
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| Exact Mass | 501.14 |
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| IUPAC Name | N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide |
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| SMILES | O=C(Cn1ccc(C(F)(F)F)n1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1 |
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| InChI | InChI=1S/C22H18F3N7O4/c23-22(24,25)17-1-2-31(30-17)8-18(34)29-14-3-13(4-26-5-14)19(35)16-7-32(21(9-33)10-36-11-21)20-15(16)6-27-12-28-20/h1-7,12,33H,8-11H2,(H,29,34) |
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| InChIKey | KJHNFPRNLDCTCG-UHFFFAOYSA-N |
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| XLogP | 1.63 |
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| TPSA | 137.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.43 |
| LogP ≤ 5 | 1.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 70817446) is N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1.
What is the InChIKey of N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is KJHNFPRNLDCTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O4/c23-22(24,25)17-1-2-31(30-17)8-18(34)29-14-3-13(4-26-5-14)19(35)16-7-32(21(9-33)10-36-11-21)20-15(16)6-27-12-28-20/h1-7,12,33H,8-11H2,(H,29,34).
What are the key properties of N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 501.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 70817446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).