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

C25H34BrF2N7O5S — CID 86680073

About tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-cyclopropylpyrazol-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-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (PubChem CID 86680073) has the molecular formula C25H34BrF2N7O5S and a molecular weight of 662.56 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-cyclopropylpyrazol-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-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
• PubChem CID: 86680073
• Molecular Formula: C25H34BrF2N7O5S
• Molecular Weight: 662.56 g/mol
• Exact Mass: 661.15
• IUPAC Name: tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(C2CC2)c1N1CCN(C(=O)OC(C)(C)C)CC(F)(F)C1
• InChI: InChI=1S/C25H34BrF2N7O5S/c1-23(2,3)39-21(37)32-18-16(31-20(26)41-18)17(36)30-15-11-29-35(14-7-8-14)19(15)33-9-10-34(13-25(27,28)12-33)22(38)40-24(4,5)6/h11,14H,7-10,12-13H2,1-6H3,(H,30,36)(H,32,37)
• InChIKey: CHELFHKLHLYGOV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.56
LogP ≤ 5	5.73
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-cyclopropylpyrazol-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-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (CID 86680073) is tert-butyl 4-[4-[[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-1-cyclopropylpyrazol-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-cyclopropylpyrazol-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-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(C2CC2)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-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

The InChIKey is CHELFHKLHLYGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrF2N7O5S/c1-23(2,3)39-21(37)32-18-16(31-20(26)41-18)17(36)30-15-11-29-35(14-7-8-14)19(15)33-9-10-34(13-25(27,28)12-33)22(38)40-24(4,5)6/h11,14H,7-10,12-13H2,1-6H3,(H,30,36)(H,32,37).

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-cyclopropylpyrazol-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-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate has a molecular weight of 662.56 g/mol, XLogP of 5.73, 5 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-cyclopropylpyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 86680073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).