About N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide
N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide (PubChem CID 21111348) has the molecular formula C27H28ClF2N5O3
and a molecular weight of 544.00 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide.
Molecular Properties
| Compound Name | N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide |
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| PubChem CID | 21111348 |
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| Molecular Formula | C27H28ClF2N5O3 |
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| Molecular Weight | 544.00 g/mol |
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| Exact Mass | 543.18 |
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| IUPAC Name | N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide |
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| SMILES | CC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)c2)CC1 |
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| InChI | InChI=1S/C27H28ClF2N5O3/c1-17(36)35-11-9-34(10-12-35)8-7-32-27(37)19-4-2-3-18(13-19)20-14-24(26(31)33-15-20)38-16-21-22(29)5-6-23(30)25(21)28/h2-6,13-15H,7-12,16H2,1H3,(H2,31,33)(H,32,37) |
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| InChIKey | JFIVTIQUDWWGSL-UHFFFAOYSA-N |
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| XLogP | 3.74 |
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| TPSA | 100.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.00 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide (CID 21111348) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide is CC(=O)N1CCN(CCNC(=O)c2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)c3)c2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide?
The InChIKey is JFIVTIQUDWWGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3/c1-17(36)35-11-9-34(10-12-35)8-7-32-27(37)19-4-2-3-18(13-19)20-14-24(26(31)33-15-20)38-16-21-22(29)5-6-23(30)25(21)28/h2-6,13-15H,7-12,16H2,1H3,(H2,31,33)(H,32,37).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide has a molecular weight of 544.00 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]benzamide is sourced from PubChem (CID 21111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).