2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
C28H38ClN7O4S — CID 157317215
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(CCCC2CNC(C)(C)C2)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl
InChIInChI=1S/C28H38ClN7O4S/c1-19-22(18-35(32-19)13-5-6-20-16-27(2,3)30-17-20)41(38,39)34-26(37)21-7-8-23(31-25(21)29)36-14-9-24(33-36)40-15-12-28(4)10-11-28/h7-9,14,18,20,30H,5-6,10-13,15-17H2,1-4H3,(H,34,37)
InChIKeyAJKVVXYCWVYQIN-UHFFFAOYSA-N
MW604.18 g/mol
LogP4.28
Rot. Bonds12
About 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 157317215) has the molecular formula C28H38ClN7O4S and a molecular weight of 604.18 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 157317215 |
| Molecular Formula | C28H38ClN7O4S |
| Molecular Weight | 604.18 g/mol |
| Exact Mass | 603.24 |
| IUPAC Name | 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide |
| SMILES | Cc1nn(CCCC2CNC(C)(C)C2)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl |
| InChI | InChI=1S/C28H38ClN7O4S/c1-19-22(18-35(32-19)13-5-6-20-16-27(2,3)30-17-20)41(38,39)34-26(37)21-7-8-23(31-25(21)29)36-14-9-24(33-36)40-15-12-28(4)10-11-28/h7-9,14,18,20,30H,5-6,10-13,15-17H2,1-4H3,(H,34,37) |
| InChIKey | AJKVVXYCWVYQIN-UHFFFAOYSA-N |
| XLogP | 4.28 |
| TPSA | 133.03 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 604.18 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 157317215) is 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(CCCC2CNC(C)(C)C2)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is AJKVVXYCWVYQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O4S/c1-19-22(18-35(32-19)13-5-6-20-16-27(2,3)30-17-20)41(38,39)34-26(37)21-7-8-23(31-25(21)29)36-14-9-24(33-36)40-15-12-28(4)10-11-28/h7-9,14,18,20,30H,5-6,10-13,15-17H2,1-4H3,(H,34,37).
What are the key properties of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 604.18 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157317215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157317215 — identifiers, structure, computed properties (public domain)
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