tert-butyl N-[2-bromo-4-[[5-[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 86680140

IUPACtert-butyl N-[2-bromo-4-[[5-[3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=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)
InChIKeyLQCRXSJPUNUJQM-UHFFFAOYSA-N
MW650.55 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl N-[2-bromo-4-[[5-[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-[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 86680140) 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-[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 Nametert-butyl N-[2-bromo-4-[[5-[3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
PubChem CID86680140
Molecular FormulaC24H34BrF2N7O5S
Molecular Weight650.55 g/mol
Exact Mass649.15
IUPAC Nametert-butyl N-[2-bromo-4-[[5-[3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(Br)sc2NC(=O)OC(C)(C)C)c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=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)
InChIKeyLQCRXSJPUNUJQM-UHFFFAOYSA-N
XLogP5.37
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.55
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[[5-[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-[3,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86680140) is tert-butyl N-[2-bromo-4-[[5-[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-[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-[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)c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[2-bromo-4-[[5-[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-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-[2-bromo-4-[[5-[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-[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-[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 86680140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).