About [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone
[2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 170047780) has the molecular formula C27H29F3N4O3S
and a molecular weight of 546.62 g/mol. Its IUPAC name is [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone |
|---|
| PubChem CID | 170047780 |
|---|
| Molecular Formula | C27H29F3N4O3S |
|---|
| Molecular Weight | 546.62 g/mol |
|---|
| Exact Mass | 546.19 |
|---|
| IUPAC Name | [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone |
|---|
| SMILES | Cc1cc(-c2c(F)cc(S(=O)(=O)N3CCC(F)CC3)cc2F)nc2cc(C(=O)N3CCN(C)CC3)ccc12 |
|---|
| InChI | InChI=1S/C27H29F3N4O3S/c1-17-13-25(31-24-14-18(3-4-21(17)24)27(35)33-11-9-32(2)10-12-33)26-22(29)15-20(16-23(26)30)38(36,37)34-7-5-19(28)6-8-34/h3-4,13-16,19H,5-12H2,1-2H3 |
|---|
| InChIKey | PAUVEQORLZOVSI-UHFFFAOYSA-N |
|---|
| XLogP | 4.00 |
|---|
| TPSA | 73.82 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 546.62 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone (CID 170047780) is [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(-c2c(F)cc(S(=O)(=O)N3CCC(F)CC3)cc2F)nc2cc(C(=O)N3CCN(C)CC3)ccc12.
What is the InChIKey of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PAUVEQORLZOVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-17-13-25(31-24-14-18(3-4-21(17)24)27(35)33-11-9-32(2)10-12-33)26-22(29)15-20(16-23(26)30)38(36,37)34-7-5-19(28)6-8-34/h3-4,13-16,19H,5-12H2,1-2H3.
What are the key properties of [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 546.62 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-difluoro-4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-4-methylquinolin-7-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 170047780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).