About N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268180) has the molecular formula C29H30Cl2F3N3O4SSi
and a molecular weight of 672.63 g/mol. Its IUPAC name is N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 58268180 |
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| Molecular Formula | C29H30Cl2F3N3O4SSi |
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| Molecular Weight | 672.63 g/mol |
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| Exact Mass | 671.11 |
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| IUPAC Name | N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide |
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| SMILES | COCN(c1cc(Cl)ccc1C(=O)c1ccnc2c1ccn2[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C29H30Cl2F3N3O4SSi/c1-28(2,3)43(5,6)37-14-12-21-20(11-13-35-27(21)37)26(38)22-9-7-18(30)15-25(22)36(17-41-4)42(39,40)19-8-10-24(31)23(16-19)29(32,33)34/h7-16H,17H2,1-6H3 |
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| InChIKey | YFGZEPDMUGVFFY-UHFFFAOYSA-N |
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| XLogP | 8.25 |
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| TPSA | 81.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.63 |
| LogP ≤ 5 | 8.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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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Frequently Asked Questions
What is the IUPAC name of N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 58268180) is N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)ccc1C(=O)c1ccnc2c1ccn2[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YFGZEPDMUGVFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O4SSi/c1-28(2,3)43(5,6)37-14-12-21-20(11-13-35-27(21)37)26(38)22-9-7-18(30)15-25(22)36(17-41-4)42(39,40)19-8-10-24(31)23(16-19)29(32,33)34/h7-16H,17H2,1-6H3.
What are the key properties of N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 672.63 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).