tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate

C41H43F2IN6O6 — CID 161475367

IUPACtert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2ccc(C#Cc3cc(F)cc(F)c3)cc2)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(-c2ccc(I)cc2)cnc1N
InChIInChI=1S/C27H27F2N3O4.C14H16IN3O2/c1-26(2,3)35-24(33)31-23-30-16-22(32(23)25(34)36-27(4,5)6)19-11-9-17(10-12-19)7-8-18-13-20(28)15-21(29)14-18;1-14(2,3)20-13(19)18-11(8-17-12(18)16)9-4-6-10(15)7-5-9/h9-16H,1-6H3,(H,30,31,33);4-8H,1-3H3,(H2,16,17)
InChIKeyWDQGHTLLGZKPIX-UHFFFAOYSA-N
MW880.73 g/mol
LogP9.88
Rot. Bonds3

About tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate

tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate (PubChem CID 161475367) has the molecular formula C41H43F2IN6O6 and a molecular weight of 880.73 g/mol. Its IUPAC name is tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
PubChem CID161475367
Molecular FormulaC41H43F2IN6O6
Molecular Weight880.73 g/mol
Exact Mass880.23
IUPAC Nametert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2ccc(C#Cc3cc(F)cc(F)c3)cc2)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(-c2ccc(I)cc2)cnc1N
InChIInChI=1S/C27H27F2N3O4.C14H16IN3O2/c1-26(2,3)35-24(33)31-23-30-16-22(32(23)25(34)36-27(4,5)6)19-11-9-17(10-12-19)7-8-18-13-20(28)15-21(29)14-18;1-14(2,3)20-13(19)18-11(8-17-12(18)16)9-4-6-10(15)7-5-9/h9-16H,1-6H3,(H,30,31,33);4-8H,1-3H3,(H2,16,17)
InChIKeyWDQGHTLLGZKPIX-UHFFFAOYSA-N
XLogP9.88
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.73
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid
CID 154362658
benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane
CID 158801774
tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate
CID 68895862
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
tert-butyl 3-amino-5-[4-(3,5-difluorophenoxy)phenyl]pyrazole-1-carboxylate
CID 177360082
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
CID 174419990
tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 160640988
tert-butyl 4-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
CID 122480763
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(2,5-dimethylpyrazol-3-yl)-2-pyridinyl]carbamate
CID 171682426
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate
CID 53241858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate (CID 161475367) is tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate is CC(C)(C)OC(=O)Nc1ncc(-c2ccc(C#Cc3cc(F)cc(F)c3)cc2)n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(-c2ccc(I)cc2)cnc1N.
What is the InChIKey of tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
The InChIKey is WDQGHTLLGZKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4.C14H16IN3O2/c1-26(2,3)35-24(33)31-23-30-16-22(32(23)25(34)36-27(4,5)6)19-11-9-17(10-12-19)7-8-18-13-20(28)15-21(29)14-18;1-14(2,3)20-13(19)18-11(8-17-12(18)16)9-4-6-10(15)7-5-9/h9-16H,1-6H3,(H,30,31,33);4-8H,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate?
tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate has a molecular weight of 880.73 g/mol, XLogP of 9.88, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate is sourced from PubChem (CID 161475367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).