About (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511507) has the molecular formula C21H21Cl2F3N4O4
and a molecular weight of 521.32 g/mol. Its IUPAC name is (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.
Molecular Properties
| Compound Name | (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide |
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| PubChem CID | 168511507 |
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| Molecular Formula | C21H21Cl2F3N4O4 |
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| Molecular Weight | 521.32 g/mol |
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| Exact Mass | 520.09 |
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| IUPAC Name | (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide |
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| SMILES | C[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)Cl)cc1 |
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| InChI | InChI=1S/C21H21Cl2F3N4O4/c1-20(13-10-27-12-28-11-13,19(32)29-14-6-8-33-9-7-14)30(18(31)17(22)24)15-2-4-16(5-3-15)34-21(23,25)26/h2-5,10-12,14,17H,6-9H2,1H3,(H,29,32)/t17-,20-/m0/s1 |
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| InChIKey | YWLKYOUHSKWUGZ-PXNSSMCTSA-N |
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| XLogP | 3.72 |
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| TPSA | 93.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.32 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 1 |
| 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 (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide (CID 168511507) is (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is C[C@@](C(=O)NC1CCOCC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is YWLKYOUHSKWUGZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H21Cl2F3N4O4/c1-20(13-10-27-12-28-11-13,19(32)29-14-6-8-33-9-7-14)30(18(31)17(22)24)15-2-4-16(5-3-15)34-21(23,25)26/h2-5,10-12,14,17H,6-9H2,1H3,(H,29,32)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide?
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 521.32 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).