About 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 174979984) has the molecular formula C28H30F3N5O
and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.
Molecular Properties
| Compound Name | 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine |
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| PubChem CID | 174979984 |
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| Molecular Formula | C28H30F3N5O |
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| Molecular Weight | 509.58 g/mol |
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| Exact Mass | 509.24 |
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| IUPAC Name | 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine |
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| SMILES | CCC[C@@H](Oc1ncc2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1 |
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| InChI | InChI=1S/C28H30F3N5O/c1-2-5-24(22-10-12-32-13-11-22)37-27-33-17-23-16-25(28(29,30)31)36(26(23)34-27)19-21-8-6-20(7-9-21)18-35-14-3-4-15-35/h6-13,16-17,24H,2-5,14-15,18-19H2,1H3/t24-/m1/s1 |
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| InChIKey | HITBJQUVSXOHPV-XMMPIXPASA-N |
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| XLogP | 6.41 |
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| TPSA | 56.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.58 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (CID 174979984) is 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is CCC[C@@H](Oc1ncc2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1.
What is the InChIKey of 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is HITBJQUVSXOHPV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-2-5-24(22-10-12-32-13-11-22)37-27-33-17-23-16-25(28(29,30)31)36(26(23)34-27)19-21-8-6-20(7-9-21)18-35-14-3-4-15-35/h6-13,16-17,24H,2-5,14-15,18-19H2,1H3/t24-/m1/s1.
What are the key properties of 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 509.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 174979984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).