About N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide
N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide (PubChem CID 171346711) has the molecular formula C28H28ClF3N6O2
and a molecular weight of 573.02 g/mol. Its IUPAC name is N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide |
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| PubChem CID | 171346711 |
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| Molecular Formula | C28H28ClF3N6O2 |
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| Molecular Weight | 573.02 g/mol |
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| Exact Mass | 572.19 |
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| IUPAC Name | N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(Cl)c2)cn1 |
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| InChI | InChI=1S/C28H28ClF3N6O2/c1-3-26(39)36-25-9-6-19(16-33-25)18-5-8-24(23(29)14-18)35-27(40)34-21-7-4-20(22(15-21)28(30,31)32)17-38-12-10-37(2)11-13-38/h3-9,14-16H,1,10-13,17H2,2H3,(H,33,36,39)(H2,34,35,40) |
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| InChIKey | BXYAOHDJPYCSKH-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 89.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.02 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide (CID 171346711) is N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(Cl)c2)cn1.
What is the InChIKey of N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is BXYAOHDJPYCSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O2/c1-3-26(39)36-25-9-6-19(16-33-25)18-5-8-24(23(29)14-18)35-27(40)34-21-7-4-20(22(15-21)28(30,31)32)17-38-12-10-37(2)11-13-38/h3-9,14-16H,1,10-13,17H2,2H3,(H,33,36,39)(H2,34,35,40).
What are the key properties of N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide?
N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 573.02 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 171346711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).