About N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 177371075) has the molecular formula C26H22ClN7O2S
and a molecular weight of 532.03 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide |
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| PubChem CID | 177371075 |
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| Molecular Formula | C26H22ClN7O2S |
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| Molecular Weight | 532.03 g/mol |
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| Exact Mass | 531.12 |
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| IUPAC Name | N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide |
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| SMILES | O=S(=O)(Nc1cc(-c2cnc3n[nH]c(-c4ccc(N5CCCC5)nc4)c3c2)cnc1Cl)c1ccccc1 |
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| InChI | InChI=1S/C26H22ClN7O2S/c27-25-22(33-37(35,36)20-6-2-1-3-7-20)13-19(15-29-25)18-12-21-24(31-32-26(21)30-16-18)17-8-9-23(28-14-17)34-10-4-5-11-34/h1-3,6-9,12-16,33H,4-5,10-11H2,(H,30,31,32) |
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| InChIKey | IPNCMKXSLBXHJU-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 116.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.03 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (CID 177371075) is N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2cnc3n[nH]c(-c4ccc(N5CCCC5)nc4)c3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is IPNCMKXSLBXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2S/c27-25-22(33-37(35,36)20-6-2-1-3-7-20)13-19(15-29-25)18-12-21-24(31-32-26(21)30-16-18)17-8-9-23(28-14-17)34-10-4-5-11-34/h1-3,6-9,12-16,33H,4-5,10-11H2,(H,30,31,32).
What are the key properties of N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 532.03 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 177371075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).