tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate

C29H42F5N7O4SSi — CID 169124231

About tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate

tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate (PubChem CID 169124231) has the molecular formula C29H42F5N7O4SSi and a molecular weight of 707.84 g/mol. Its IUPAC name is tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate
• PubChem CID: 169124231
• Molecular Formula: C29H42F5N7O4SSi
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.27
• IUPAC Name: tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate
• SMILES: Cc1c(C(F)(F)F)nnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1ccnc(S(=O)(=N[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H42F5N7O4SSi/c1-18-21(23(38-37-22(18)29(32,33)34)41-15-10-12-28(30,31)13-16-41)24(42)36-19-11-14-35-20(17-19)46(44,39-25(43)45-26(2,3)4)40-47(8,9)27(5,6)7/h11,14,17H,10,12-13,15-16H2,1-9H3,(H,35,36,42)(H,39,40,43,44)
• InChIKey: PPNYCHBGKFPEIZ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 138.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate (CID 169124231) is tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate is Cc1c(C(F)(F)F)nnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1ccnc(S(=O)(=N[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate?

The InChIKey is PPNYCHBGKFPEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F5N7O4SSi/c1-18-21(23(38-37-22(18)29(32,33)34)41-15-10-12-28(30,31)13-16-41)24(42)36-19-11-14-35-20(17-19)46(44,39-25(43)45-26(2,3)4)40-47(8,9)27(5,6)7/h11,14,17H,10,12-13,15-16H2,1-9H3,(H,35,36,42)(H,39,40,43,44).

What are the key properties of tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate?

tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate has a molecular weight of 707.84 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate is sourced from PubChem (CID 169124231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).