4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
C24H27Cl2F3N6O5 — CID 155559719
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)N1CCC[C@H](NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26Cl2N6O3.C2HF3O2/c1-29(2)10-5-9-18(31)30-11-4-6-14(13-30)26-22(33)20-17(12-25-28-20)27-21(32)19-15(23)7-3-8-16(19)24;3-2(4,5)1(6)7/h3,5,7-9,12,14H,4,6,10-11,13H2,1-2H3,(H,25,28)(H,26,33)(H,27,32);(H,6,7)/b9-5+;/t14-;/m0./s1
InChIKeyVJWMLJWYOQDSSD-ALLMOVDISA-N
MW607.42 g/mol
LogP3.44
Rot. Bonds7
About 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155559719) has the molecular formula C24H27Cl2F3N6O5 and a molecular weight of 607.42 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
Molecular Properties
| Compound Name | 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 155559719 |
| Molecular Formula | C24H27Cl2F3N6O5 |
| Molecular Weight | 607.42 g/mol |
| Exact Mass | 606.14 |
| IUPAC Name | 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid |
| SMILES | CN(C)C/C=C/C(=O)N1CCC[C@H](NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F |
| InChI | InChI=1S/C22H26Cl2N6O3.C2HF3O2/c1-29(2)10-5-9-18(31)30-11-4-6-14(13-30)26-22(33)20-17(12-25-28-20)27-21(32)19-15(23)7-3-8-16(19)24;3-2(4,5)1(6)7/h3,5,7-9,12,14H,4,6,10-11,13H2,1-2H3,(H,25,28)(H,26,33)(H,27,32);(H,6,7)/b9-5+;/t14-;/m0./s1 |
| InChIKey | VJWMLJWYOQDSSD-ALLMOVDISA-N |
| XLogP | 3.44 |
| TPSA | 147.73 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 607.42 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155559719) is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)N1CCC[C@H](NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VJWMLJWYOQDSSD-ALLMOVDISA-N. The full InChI is InChI=1S/C22H26Cl2N6O3.C2HF3O2/c1-29(2)10-5-9-18(31)30-11-4-6-14(13-30)26-22(33)20-17(12-25-28-20)27-21(32)19-15(23)7-3-8-16(19)24;3-2(4,5)1(6)7/h3,5,7-9,12,14H,4,6,10-11,13H2,1-2H3,(H,25,28)(H,26,33)(H,27,32);(H,6,7)/b9-5+;/t14-;/m0./s1.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 607.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155559719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155559719 — identifiers, structure, computed properties (public domain)
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