4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

C31H37Cl2F3N4O4SSi — CID 58268202

About 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268202) has the molecular formula C31H37Cl2F3N4O4SSi and a molecular weight of 717.71 g/mol. Its IUPAC name is 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58268202
• Molecular Formula: C31H37Cl2F3N4O4SSi
• Molecular Weight: 717.71 g/mol
• Exact Mass: 716.16
• IUPAC Name: 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COCN(c1cccnc1C(O)c1c(Cl)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H37Cl2F3N4O4SSi/c1-18(2)46(19(3)4,20(5)6)40-14-12-22-27(25(33)16-38-30(22)40)29(41)28-26(9-8-13-37-28)39(17-44-7)45(42,43)21-10-11-24(32)23(15-21)31(34,35)36/h8-16,18-20,29,41H,17H2,1-7H3
• InChIKey: VCNLZPGLNBSYON-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.71
LogP ≤ 5	8.66
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 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 58268202) is 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cccnc1C(O)c1c(Cl)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is VCNLZPGLNBSYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2F3N4O4SSi/c1-18(2)46(19(3)4,20(5)6)40-14-12-22-27(25(33)16-38-30(22)40)29(41)28-26(9-8-13-37-28)39(17-44-7)45(42,43)21-10-11-24(32)23(15-21)31(34,35)36/h8-16,18-20,29,41H,17H2,1-7H3.

What are the key properties of 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 717.71 g/mol, XLogP of 8.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).