About N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide
N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 70817539) has the molecular formula C25H20F3N5O4
and a molecular weight of 511.46 g/mol. Its IUPAC name is N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
Molecular Properties
| Compound Name | N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide |
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| PubChem CID | 70817539 |
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| Molecular Formula | C25H20F3N5O4 |
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| Molecular Weight | 511.46 g/mol |
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| Exact Mass | 511.15 |
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| IUPAC Name | N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide |
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| SMILES | O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1 |
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| InChI | InChI=1S/C25H20F3N5O4/c26-25(27,28)17-3-1-15(2-4-17)5-21(35)32-18-6-16(7-29-8-18)22(36)20-10-33(24(11-34)12-37-13-24)23-19(20)9-30-14-31-23/h1-4,6-10,14,34H,5,11-13H2,(H,32,35) |
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| InChIKey | ROIHAGPIUVWMTO-UHFFFAOYSA-N |
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| XLogP | 2.98 |
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| TPSA | 119.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.46 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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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-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 70817539) is N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1)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-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ROIHAGPIUVWMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4/c26-25(27,28)17-3-1-15(2-4-17)5-21(35)32-18-6-16(7-29-8-18)22(36)20-10-33(24(11-34)12-37-13-24)23-19(20)9-30-14-31-23/h1-4,6-10,14,34H,5,11-13H2,(H,32,35).
What are the key properties of N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 511.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70817539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).