tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate

C23H32BrF2N7O5S — CID 86680063

About tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (PubChem CID 86680063) has the molecular formula C23H32BrF2N7O5S and a molecular weight of 636.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
• PubChem CID: 86680063
• Molecular Formula: C23H32BrF2N7O5S
• Molecular Weight: 636.52 g/mol
• Exact Mass: 635.13
• IUPAC Name: tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
• SMILES: Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCN(C(=O)OC(C)(C)C)CC(F)(F)C1
• InChI: InChI=1S/C23H32BrF2N7O5S/c1-21(2,3)37-19(35)30-16-14(29-18(24)39-16)15(34)28-13-10-27-31(7)17(13)32-8-9-33(12-23(25,26)11-32)20(36)38-22(4,5)6/h10H,8-9,11-12H2,1-7H3,(H,28,34)(H,30,35)
• InChIKey: DXUAMUWKJADLGJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (CID 86680063) is tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is Cn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCN(C(=O)OC(C)(C)C)CC(F)(F)C1.

What is the InChIKey of tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

The InChIKey is DXUAMUWKJADLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrF2N7O5S/c1-21(2,3)37-19(35)30-16-14(29-18(24)39-16)15(34)28-13-10-27-31(7)17(13)32-8-9-33(12-23(25,26)11-32)20(36)38-22(4,5)6/h10H,8-9,11-12H2,1-7H3,(H,28,34)(H,30,35).

What are the key properties of tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate has a molecular weight of 636.52 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 86680063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).