N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate

C50H44Cl4F6N6O8S2Si — CID 161031331

About N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate

N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate (PubChem CID 161031331) has the molecular formula C50H44Cl4F6N6O8S2Si and a molecular weight of 1204.96 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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate.

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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate
• PubChem CID: 161031331
• Molecular Formula: C50H44Cl4F6N6O8S2Si
• Molecular Weight: 1204.96 g/mol
• Exact Mass: 1202.11
• 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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate
• 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.O.O=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C29H30Cl2F3N3O4SSi.C21H12Cl2F3N3O3S.H2O/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;22-11-1-3-15(19(30)13-5-7-27-20-14(13)6-8-28-20)18(9-11)29-33(31,32)12-2-4-17(23)16(10-12)21(24,25)26;/h7-16H,17H2,1-6H3;1-10,29H,(H,27,28);1H2
• InChIKey: ZXDSCTDWJFZPJW-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 204.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.96
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate (CID 161031331) is N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate.

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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate 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.O.O=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.

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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

The InChIKey is ZXDSCTDWJFZPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O4SSi.C21H12Cl2F3N3O3S.H2O/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;22-11-1-3-15(19(30)13-5-7-27-20-14(13)6-8-28-20)18(9-11)29-33(31,32)12-2-4-17(23)16(10-12)21(24,25)26;/h7-16H,17H2,1-6H3;1-10,29H,(H,27,28);1H2.

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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate?

N-[2-[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridine-4-carbonyl]-5-chlorophenyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate has a molecular weight of 1204.96 g/mol, XLogP of 13.34, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide;hydrate is sourced from PubChem (CID 161031331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).