About [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
[4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 139473441) has the molecular formula C25H26F3N5O3
and a molecular weight of 501.51 g/mol. Its IUPAC name is [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
Molecular Properties
| Compound Name | [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone |
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| PubChem CID | 139473441 |
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| Molecular Formula | C25H26F3N5O3 |
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| Molecular Weight | 501.51 g/mol |
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| Exact Mass | 501.20 |
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| IUPAC Name | [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone |
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| SMILES | CC1(O)CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C1 |
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| InChI | InChI=1S/C25H26F3N5O3/c1-24(35)8-11-33(14-24)18-12-20-22(29-13-18)21(31-15-30-20)16-6-9-32(10-7-16)23(34)17-2-4-19(5-3-17)36-25(26,27)28/h2-5,12-13,15-16,35H,6-11,14H2,1H3 |
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| InChIKey | OFHDGXMKRRHYRS-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 91.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 501.51 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 139473441) is [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CC1(O)CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C1.
What is the InChIKey of [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is OFHDGXMKRRHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-24(35)8-11-33(14-24)18-12-20-22(29-13-18)21(31-15-30-20)16-6-9-32(10-7-16)23(34)17-2-4-19(5-3-17)36-25(26,27)28/h2-5,12-13,15-16,35H,6-11,14H2,1H3.
What are the key properties of [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 501.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 139473441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).