About N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268175) has the molecular formula C33H40ClF3N4O4SSi
and a molecular weight of 709.31 g/mol. Its IUPAC name is N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 58268175 |
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| Molecular Formula | C33H40ClF3N4O4SSi |
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| Molecular Weight | 709.31 g/mol |
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| Exact Mass | 708.22 |
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| IUPAC Name | N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide |
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| SMILES | COCN(c1cc(Cl)cnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C33H40ClF3N4O4SSi/c1-19(2)47(20(3)4,21(5)6)41-13-12-26-29(23(8)16-39-32(26)41)31(42)30-28(14-24(34)17-38-30)40(18-45-9)46(43,44)25-11-10-22(7)27(15-25)33(35,36)37/h10-17,19-21H,18H2,1-9H3 |
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| InChIKey | QKQITMDKFLATIG-UHFFFAOYSA-N |
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| XLogP | 8.77 |
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| TPSA | 94.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 709.31 |
| LogP ≤ 5 | 8.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 58268175) is N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QKQITMDKFLATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClF3N4O4SSi/c1-19(2)47(20(3)4,21(5)6)41-13-12-26-29(23(8)16-39-32(26)41)31(42)30-28(14-24(34)17-38-30)40(18-45-9)46(43,44)25-11-10-22(7)27(15-25)33(35,36)37/h10-17,19-21H,18H2,1-9H3.
What are the key properties of N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 709.31 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).