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

C22H29BrF3N7O4S — CID 86712997

About tert-butyl N-[2-bromo-4-[[1-ethyl-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-ethyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86712997) has the molecular formula C22H29BrF3N7O4S and a molecular weight of 624.48 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[1-ethyl-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-ethyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 86712997
• Molecular Formula: C22H29BrF3N7O4S
• Molecular Weight: 624.48 g/mol
• Exact Mass: 623.11
• IUPAC Name: tert-butyl N-[2-bromo-4-[[1-ethyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: CCn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C22H29BrF3N7O4S/c1-5-33-17(32-9-6-7-12(8-10-32)28-18(35)22(24,25)26)13(11-27-33)29-15(34)14-16(38-19(23)30-14)31-20(36)37-21(2,3)4/h11-12H,5-10H2,1-4H3,(H,28,35)(H,29,34)(H,31,36)/t12-/m1/s1
• InChIKey: RZMIEIFACUWGKU-GFCCVEGCSA-N
• XLogP: 4.76
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.48
LogP ≤ 5	4.76
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-ethyl-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-ethyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86712997) is tert-butyl N-[2-bromo-4-[[1-ethyl-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-ethyl-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-ethyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CCn1ncc(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-ethyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is RZMIEIFACUWGKU-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H29BrF3N7O4S/c1-5-33-17(32-9-6-7-12(8-10-32)28-18(35)22(24,25)26)13(11-27-33)29-15(34)14-16(38-19(23)30-14)31-20(36)37-21(2,3)4/h11-12H,5-10H2,1-4H3,(H,28,35)(H,29,34)(H,31,36)/t12-/m1/s1.

What are the key properties of tert-butyl N-[2-bromo-4-[[1-ethyl-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-ethyl-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 624.48 g/mol, XLogP of 4.76, 6 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-ethyl-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 86712997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).