N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

C28H32ClF3N4O4SSi — CID 58268045

About N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268045) has the molecular formula C28H32ClF3N4O4SSi and a molecular weight of 641.19 g/mol. Its IUPAC name is N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58268045
• Molecular Formula: C28H32ClF3N4O4SSi
• Molecular Weight: 641.19 g/mol
• Exact Mass: 640.16
• IUPAC Name: N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCN(c1cc(Cl)cnc1C(O)c1ccnc2c1ccn2[Si](C)(C)C(C)(C)C)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32ClF3N4O4SSi/c1-27(2,3)42(5,6)36-13-11-22-21(10-12-33-26(22)36)25(37)24-23(15-19(29)16-34-24)35(17-40-4)41(38,39)20-9-7-8-18(14-20)28(30,31)32/h7-16,25,37H,17H2,1-6H3
• InChIKey: QWPHYQPRIZIJLC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.19
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 58268045) is N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1C(O)c1ccnc2c1ccn2[Si](C)(C)C(C)(C)C)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is QWPHYQPRIZIJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O4SSi/c1-27(2,3)42(5,6)36-13-11-22-21(10-12-33-26(22)36)25(37)24-23(15-19(29)16-34-24)35(17-40-4)41(38,39)20-9-7-8-18(14-20)28(30,31)32/h7-16,25,37H,17H2,1-6H3.

What are the key properties of N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 641.19 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).