About N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118198902) has the molecular formula C23H18ClF2N5O3
and a molecular weight of 485.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 118198902 |
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| Molecular Formula | C23H18ClF2N5O3 |
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| Molecular Weight | 485.88 g/mol |
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| Exact Mass | 485.11 |
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| IUPAC Name | N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide |
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| SMILES | N#Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1 |
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| InChI | InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-16(2-4-18)30-22(33)15-9-19(20-12-28-7-5-14(20)10-27)21(29-11-15)31-8-6-17(32)13-31/h1-5,7,9,11-12,17,32H,6,8,13H2,(H,30,33)/t17-/m1/s1 |
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| InChIKey | DXIVRSUXKYIPMU-QGZVFWFLSA-N |
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| XLogP | 4.01 |
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| TPSA | 111.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 485.88 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118198902) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-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-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is N#Cc1ccncc1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](O)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is DXIVRSUXKYIPMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-16(2-4-18)30-22(33)15-9-19(20-12-28-7-5-14(20)10-27)21(29-11-15)31-8-6-17(32)13-31/h1-5,7,9,11-12,17,32H,6,8,13H2,(H,30,33)/t17-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118198902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).