About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118195212) has the molecular formula C22H18ClF3N4O3
and a molecular weight of 478.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 118195212 |
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| Molecular Formula | C22H18ClF3N4O3 |
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| Molecular Weight | 478.86 g/mol |
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| Exact Mass | 478.10 |
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| IUPAC Name | N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide |
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| SMILES | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnccc2F)c1 |
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| InChI | InChI=1S/C22H18ClF3N4O3/c23-22(25,26)33-16-3-1-14(2-4-16)29-21(32)13-9-17(18-11-27-7-5-19(18)24)20(28-10-13)30-8-6-15(31)12-30/h1-5,7,9-11,15,31H,6,8,12H2,(H,29,32)/t15-/m1/s1 |
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| InChIKey | MBKBNMMCJIBBMO-OAHLLOKOSA-N |
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| XLogP | 4.27 |
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| TPSA | 87.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 478.86 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118195212) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnccc2F)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is MBKBNMMCJIBBMO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c23-22(25,26)33-16-3-1-14(2-4-16)29-21(32)13-9-17(18-11-27-7-5-19(18)24)20(28-10-13)30-8-6-15(31)12-30/h1-5,7,9-11,15,31H,6,8,12H2,(H,29,32)/t15-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118195212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).