About [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
[5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone (PubChem CID 166849579) has the molecular formula C31H31F3N6O3
and a molecular weight of 592.62 g/mol. Its IUPAC name is [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 166849579 |
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| Molecular Formula | C31H31F3N6O3 |
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| Molecular Weight | 592.62 g/mol |
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| Exact Mass | 592.24 |
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| IUPAC Name | [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone |
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| SMILES | O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc(C(F)(F)F)nc3)ncc2c1)N1CCC(n2cccn2)CC1 |
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| InChI | InChI=1S/C31H31F3N6O3/c32-31(33,34)27-6-5-21(18-35-27)20-43-28-17-25-23(19-36-28)15-22(16-26(25)30(42)38-10-2-1-3-11-38)29(41)39-13-7-24(8-14-39)40-12-4-9-37-40/h4-6,9,12,15-19,24H,1-3,7-8,10-11,13-14,20H2 |
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| InChIKey | FHQQIAKKSMRMER-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 93.45 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.62 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone (CID 166849579) is [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc(C(F)(F)F)nc3)ncc2c1)N1CCC(n2cccn2)CC1.
What is the InChIKey of [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
The InChIKey is FHQQIAKKSMRMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c32-31(33,34)27-6-5-21(18-35-27)20-43-28-17-25-23(19-36-28)15-22(16-26(25)30(42)38-10-2-1-3-11-38)29(41)39-13-7-24(8-14-39)40-12-4-9-37-40/h4-6,9,12,15-19,24H,1-3,7-8,10-11,13-14,20H2.
What are the key properties of [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
[5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone has a molecular weight of 592.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 166849579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).