tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C25H30F5N5O4S — CID 169124418

About tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 169124418) has the molecular formula C25H30F5N5O4S and a molecular weight of 591.60 g/mol. Its IUPAC name is tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 169124418
• Molecular Formula: C25H30F5N5O4S
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.19
• IUPAC Name: tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: Cc1c(C(F)(F)F)nnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H30F5N5O4S/c1-15-18(20(33-32-19(15)25(28,29)30)35-12-7-10-24(26,27)11-13-35)21(36)31-16-8-6-9-17(14-16)40(5,38)34-22(37)39-23(2,3)4/h6,8-9,14H,7,10-13H2,1-5H3,(H,31,36)/t40-/m1/s1
• InChIKey: BGPZFSLBHKTNMJ-RRHRGVEJSA-N
• XLogP: 6.07
• TPSA: 113.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 169124418) is tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is Cc1c(C(F)(F)F)nnc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is BGPZFSLBHKTNMJ-RRHRGVEJSA-N. The full InChI is InChI=1S/C25H30F5N5O4S/c1-15-18(20(33-32-19(15)25(28,29)30)35-12-7-10-24(26,27)11-13-35)21(36)31-16-8-6-9-17(14-16)40(5,38)34-22(37)39-23(2,3)4/h6,8-9,14H,7,10-13H2,1-5H3,(H,31,36)/t40-/m1/s1.

What are the key properties of tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 591.60 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 169124418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).