tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate

C28H33BrF5N5O5S — CID 169123803

About tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate (PubChem CID 169123803) has the molecular formula C28H33BrF5N5O5S and a molecular weight of 726.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
• PubChem CID: 169123803
• Molecular Formula: C28H33BrF5N5O5S
• Molecular Weight: 726.56 g/mol
• Exact Mass: 725.13
• IUPAC Name: tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
• SMILES: Cc1c(Br)c(C(F)(F)F)nc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H33BrF5N5O5S/c1-16-20(23(37-22(21(16)29)28(32,33)34)39-12-7-10-27(30,31)11-13-39)24(41)36-17-8-6-9-18(14-17)45(5,43)38-19(40)15-35-25(42)44-26(2,3)4/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,35,42)(H,36,41)/t45-/m1/s1
• InChIKey: BTWSBWKXKBNFNE-WBVITSLISA-N
• XLogP: 6.56
• TPSA: 130.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.56
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate (CID 169123803) is tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate is Cc1c(Br)c(C(F)(F)F)nc(N2CCCC(F)(F)CC2)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate?

The InChIKey is BTWSBWKXKBNFNE-WBVITSLISA-N. The full InChI is InChI=1S/C28H33BrF5N5O5S/c1-16-20(23(37-22(21(16)29)28(32,33)34)39-12-7-10-27(30,31)11-13-39)24(41)36-17-8-6-9-18(14-17)45(5,43)38-19(40)15-35-25(42)44-26(2,3)4/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,35,42)(H,36,41)/t45-/m1/s1.

What are the key properties of tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate has a molecular weight of 726.56 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 169123803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).