tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C24H34BrF2N7O5S — CID 86680147

About tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86680147) has the molecular formula C24H34BrF2N7O5S and a molecular weight of 650.55 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 86680147
• Molecular Formula: C24H34BrF2N7O5S
• Molecular Weight: 650.55 g/mol
• Exact Mass: 649.15
• IUPAC Name: tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CC[C@@H](NC(=O)OC(C)(C)C)CC(F)(F)C1
• InChI: InChI=1S/C24H34BrF2N7O5S/c1-22(2,3)38-20(36)29-13-8-9-34(12-24(26,27)10-13)18-14(11-28-33(18)7)30-16(35)15-17(40-19(25)31-15)32-21(37)39-23(4,5)6/h11,13H,8-10,12H2,1-7H3,(H,29,36)(H,30,35)(H,32,37)/t13-/m1/s1
• InChIKey: LQCRXSJPUNUJQM-CYBMUJFWSA-N
• XLogP: 5.37
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86680147) is tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CC[C@@H](NC(=O)OC(C)(C)C)CC(F)(F)C1.

What is the InChIKey of tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is LQCRXSJPUNUJQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H34BrF2N7O5S/c1-22(2,3)38-20(36)29-13-8-9-34(12-24(26,27)10-13)18-14(11-28-33(18)7)30-16(35)15-17(40-19(25)31-15)32-21(37)39-23(4,5)6/h11,13H,8-10,12H2,1-7H3,(H,29,36)(H,30,35)(H,32,37)/t13-/m1/s1.

What are the key properties of tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 650.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-bromo-4-[[5-[(5R)-3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).