About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne (PubChem CID 166166274) has the molecular formula C30H32ClFN4O2
and a molecular weight of 535.06 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne.
Molecular Properties
| Compound Name | N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne |
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| PubChem CID | 166166274 |
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| Molecular Formula | C30H32ClFN4O2 |
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| Molecular Weight | 535.06 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne |
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| SMILES | C#CC.CC1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)C1 |
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| InChI | InChI=1S/C27H28ClFN4O2.C3H4/c1-18-7-9-32(16-18)26-13-20(6-8-30-26)23-15-21(29)14-22(27(23)35)19-4-5-25(24(28)12-19)33(17-34)11-10-31(2)3;1-3-2/h4-6,8,10-15,17-18,35H,7,9,16H2,1-3H3;1H,2H3/b11-10-; |
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| InChIKey | NABFSMYKVISBTR-GMFCBQQYSA-N |
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| XLogP | 6.39 |
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| TPSA | 59.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.06 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?
The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne (CID 166166274) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne.
What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?
The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne is C#CC.CC1CCN(c2cc(-c3cc(F)cc(-c4ccc(N(C=O)/C=C\N(C)C)c(Cl)c4)c3O)ccn2)C1.
What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?
The InChIKey is NABFSMYKVISBTR-GMFCBQQYSA-N. The full InChI is InChI=1S/C27H28ClFN4O2.C3H4/c1-18-7-9-32(16-18)26-13-20(6-8-30-26)23-15-21(29)14-22(27(23)35)19-4-5-25(24(28)12-19)33(17-34)11-10-31(2)3;1-3-2/h4-6,8,10-15,17-18,35H,7,9,16H2,1-3H3;1H,2H3/b11-10-;.
What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne?
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne has a molecular weight of 535.06 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide;prop-1-yne is sourced from PubChem (CID 166166274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).