About [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone (PubChem CID 56591853) has the molecular formula C26H23Cl2N5O2
and a molecular weight of 508.41 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone.
Molecular Properties
| Compound Name | [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone |
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| PubChem CID | 56591853 |
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| Molecular Formula | C26H23Cl2N5O2 |
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| Molecular Weight | 508.41 g/mol |
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| Exact Mass | 507.12 |
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| IUPAC Name | [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone |
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| SMILES | C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(-n3cccn3)nc2)C[C@@H]1c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C26H23Cl2N5O2/c1-26(17-35-24-10-8-21(28)14-30-24)16-32(15-22(26)18-3-6-20(27)7-4-18)25(34)19-5-9-23(29-13-19)33-12-2-11-31-33/h2-14,22H,15-17H2,1H3/t22-,26-/m1/s1 |
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| InChIKey | ICKOKHFKDMWARV-ATIYNZHBSA-N |
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| XLogP | 5.29 |
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| TPSA | 73.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.41 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone (CID 56591853) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(-n3cccn3)nc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone?
The InChIKey is ICKOKHFKDMWARV-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H23Cl2N5O2/c1-26(17-35-24-10-8-21(28)14-30-24)16-32(15-22(26)18-3-6-20(27)7-4-18)25(34)19-5-9-23(29-13-19)33-12-2-11-31-33/h2-14,22H,15-17H2,1H3/t22-,26-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone has a molecular weight of 508.41 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 56591853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).