About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide (PubChem CID 121251618) has the molecular formula C29H30FN5O5S
and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide |
|---|
| PubChem CID | 121251618 |
|---|
| Molecular Formula | C29H30FN5O5S |
|---|
| Molecular Weight | 579.65 g/mol |
|---|
| Exact Mass | 579.20 |
|---|
| IUPAC Name | N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide |
|---|
| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCc3cccnc3)n2)c1 |
|---|
| InChI | InChI=1S/C29H30FN5O5S/c1-19(2)18-40-23-15-21(14-22(30)16-23)25-11-10-24(28(36)35-41(37,38)27-9-3-8-26(31)34-27)29(33-25)39-13-5-7-20-6-4-12-32-17-20/h3-4,6,8-12,14-17,19H,5,7,13,18H2,1-2H3,(H2,31,34)(H,35,36) |
|---|
| InChIKey | IEBFRFKQUOGQSQ-UHFFFAOYSA-N |
|---|
| XLogP | 4.43 |
|---|
| TPSA | 146.39 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 579.65 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide 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-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide (CID 121251618) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCCc3cccnc3)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide?
The InChIKey is IEBFRFKQUOGQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5S/c1-19(2)18-40-23-15-21(14-22(30)16-23)25-11-10-24(28(36)35-41(37,38)27-9-3-8-26(31)34-27)29(33-25)39-13-5-7-20-6-4-12-32-17-20/h3-4,6,8-12,14-17,19H,5,7,13,18H2,1-2H3,(H2,31,34)(H,35,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-pyridin-3-ylpropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121251618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).