About methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 147367237) has the molecular formula C21H26F3N5O3
and a molecular weight of 453.47 g/mol. Its IUPAC name is methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate |
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| PubChem CID | 147367237 |
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| Molecular Formula | C21H26F3N5O3 |
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| Molecular Weight | 453.47 g/mol |
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| Exact Mass | 453.20 |
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| IUPAC Name | methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate |
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| SMILES | COC(=O)N1CCC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1 |
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| InChI | InChI=1S/C21H26F3N5O3/c1-31-20(30)28-8-5-17(13-28)32-18-11-16(10-14-2-6-21(23,24)7-3-14)25-19(26-18)29-9-4-15(12-22)27-29/h4,9,11,14,17H,2-3,5-8,10,12-13H2,1H3 |
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| InChIKey | DIKIHVGTLWIHBF-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 453.47 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 147367237) is methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is COC(=O)N1CCC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1.
What is the InChIKey of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is DIKIHVGTLWIHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-31-20(30)28-8-5-17(13-28)32-18-11-16(10-14-2-6-21(23,24)7-3-14)25-19(26-18)29-9-4-15(12-22)27-29/h4,9,11,14,17H,2-3,5-8,10,12-13H2,1H3.
What are the key properties of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 147367237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).