About N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride
N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride (PubChem CID 90033860) has the molecular formula C26H23Cl2F2N5O2S
and a molecular weight of 578.47 g/mol. Its IUPAC name is N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride.
Molecular Properties
| Compound Name | N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride |
|---|
| PubChem CID | 90033860 |
|---|
| Molecular Formula | C26H23Cl2F2N5O2S |
|---|
| Molecular Weight | 578.47 g/mol |
|---|
| Exact Mass | 577.09 |
|---|
| IUPAC Name | N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride |
|---|
| SMILES | Cl.NC1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC12CC2 |
|---|
| InChI | InChI=1S/C26H22ClF2N5O2S.ClH/c27-25-21(33-37(35,36)23-4-2-17(28)11-19(23)29)10-16(12-32-25)15-1-3-20-18(9-15)22(5-8-31-20)34-13-24(30)26(14-34)6-7-26;/h1-5,8-12,24,33H,6-7,13-14,30H2;1H |
|---|
| InChIKey | WAOGBYPDFRQXES-UHFFFAOYSA-N |
|---|
| XLogP | 5.38 |
|---|
| TPSA | 101.21 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 578.47 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride 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 N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride (CID 90033860) is N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride is Cl.NC1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC12CC2.
What is the InChIKey of N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride?
The InChIKey is WAOGBYPDFRQXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O2S.ClH/c27-25-21(33-37(35,36)23-4-2-17(28)11-19(23)29)10-16(12-32-25)15-1-3-20-18(9-15)22(5-8-31-20)34-13-24(30)26(14-34)6-7-26;/h1-5,8-12,24,33H,6-7,13-14,30H2;1H.
What are the key properties of N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride?
N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride has a molecular weight of 578.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-2,4-difluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 90033860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).