tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C21H27BrF3N7O4S — CID 86658426

About tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86658426) has the molecular formula C21H27BrF3N7O4S and a molecular weight of 610.46 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 86658426
• Molecular Formula: C21H27BrF3N7O4S
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.10
• IUPAC Name: tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C21H27BrF3N7O4S/c1-20(2,3)36-19(35)30-15-13(29-18(22)37-15)14(33)28-12-10-26-31(4)16(12)32-8-5-6-11(7-9-32)27-17(34)21(23,24)25/h10-11H,5-9H2,1-4H3,(H,27,34)(H,28,33)(H,30,35)/t11-/m1/s1
• InChIKey: DFZGAXXCSZTORS-LLVKDONJSA-N
• XLogP: 4.28
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86658426) is tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1.

What is the InChIKey of tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is DFZGAXXCSZTORS-LLVKDONJSA-N. The full InChI is InChI=1S/C21H27BrF3N7O4S/c1-20(2,3)36-19(35)30-15-13(29-18(22)37-15)14(33)28-12-10-26-31(4)16(12)32-8-5-6-11(7-9-32)27-17(34)21(23,24)25/h10-11H,5-9H2,1-4H3,(H,27,34)(H,28,33)(H,30,35)/t11-/m1/s1.

What are the key properties of tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 610.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86658426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).