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

C23H29BrF3N7O4S — CID 86680007

About tert-butyl N-[2-bromo-4-[[1-cyclopropyl-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-cyclopropyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86680007) has the molecular formula C23H29BrF3N7O4S and a molecular weight of 636.50 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[1-cyclopropyl-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-cyclopropyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 86680007
• Molecular Formula: C23H29BrF3N7O4S
• Molecular Weight: 636.50 g/mol
• Exact Mass: 635.11
• IUPAC Name: tert-butyl N-[2-bromo-4-[[1-cyclopropyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(C2CC2)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C23H29BrF3N7O4S/c1-22(2,3)38-21(37)32-17-15(31-20(24)39-17)16(35)30-14-11-28-34(13-6-7-13)18(14)33-9-4-5-12(8-10-33)29-19(36)23(25,26)27/h11-13H,4-10H2,1-3H3,(H,29,36)(H,30,35)(H,32,37)/t12-/m1/s1
• InChIKey: AOVVTVNWPNNNPG-GFCCVEGCSA-N
• XLogP: 5.07
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.50
LogP ≤ 5	5.07
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-cyclopropyl-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-cyclopropyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86680007) is tert-butyl N-[2-bromo-4-[[1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-[(4R)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(C2CC2)c1N1CCC[C@@H](NC(=O)C(F)(F)F)CC1.

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

The InChIKey is AOVVTVNWPNNNPG-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H29BrF3N7O4S/c1-22(2,3)38-21(37)32-17-15(31-20(24)39-17)16(35)30-14-11-28-34(13-6-7-13)18(14)33-9-4-5-12(8-10-33)29-19(36)23(25,26)27/h11-13H,4-10H2,1-3H3,(H,29,36)(H,30,35)(H,32,37)/t12-/m1/s1.

What are the key properties of tert-butyl N-[2-bromo-4-[[1-cyclopropyl-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-cyclopropyl-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 636.50 g/mol, XLogP of 5.07, 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-cyclopropyl-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 86680007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).