tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea

C59H49F4N7O8S — CID 162163588

IUPACtert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccccc5)c4)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C.N#Cc1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)c2ccc(F)cc2n1
InChIInChI=1S/C36H36FN3O7S.C23H13F3N4O/c1-36(2,3)47-35(41)39-17-9-19-45-34-23-30-28(22-33(34)44-4)31(16-18-38-30)46-32-15-14-26(21-29(32)37)40-48(42,43)27-13-8-12-25(20-27)24-10-6-5-7-11-24;24-14-5-7-21(20(26)9-14)30-23(31)29-16-3-1-2-13(8-16)19-11-17(12-27)28-22-10-15(25)4-6-18(19)22/h5-8,10-16,18,20-23,40H,9,17,19H2,1-4H3,(H,39,41);1-11H,(H2,29,30,31)
InChIKeyZMUZPLBOMACAEQ-UHFFFAOYSA-N
MW1092.14 g/mol
LogP13.77
Rot. Bonds15

About tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea

tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 162163588) has the molecular formula C59H49F4N7O8S and a molecular weight of 1092.14 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea
PubChem CID162163588
Molecular FormulaC59H49F4N7O8S
Molecular Weight1092.14 g/mol
Exact Mass1091.33
IUPAC Nametert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccccc5)c4)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C.N#Cc1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)c2ccc(F)cc2n1
InChIInChI=1S/C36H36FN3O7S.C23H13F3N4O/c1-36(2,3)47-35(41)39-17-9-19-45-34-23-30-28(22-33(34)44-4)31(16-18-38-30)46-32-15-14-26(21-29(32)37)40-48(42,43)27-13-8-12-25(20-27)24-10-6-5-7-11-24;24-14-5-7-21(20(26)9-14)30-23(31)29-16-3-1-2-13(8-16)19-11-17(12-27)28-22-10-15(25)4-6-18(19)22/h5-8,10-16,18,20-23,40H,9,17,19H2,1-4H3,(H,39,41);1-11H,(H2,29,30,31)
InChIKeyZMUZPLBOMACAEQ-UHFFFAOYSA-N
XLogP13.77
TPSA202.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.14
LogP ≤ 513.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea with MolForge

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Related Compounds

tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 89471054
tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 66611559
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-3-phenylbenzenesulfonamide
CID 58229291
4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
CID 67959157
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22936794
N-[4-[7-(3-aminopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]naphthalene-1-sulfonamide;2-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyaniline;3-phenylbenzenesulfonic acid
CID 172708461
1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 22936572
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
CID 67073830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea (CID 162163588) is tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccccc5)c4)cc3F)ccnc2cc1OCCCNC(=O)OC(C)(C)C.N#Cc1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)c2ccc(F)cc2n1.
What is the InChIKey of tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is ZMUZPLBOMACAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O7S.C23H13F3N4O/c1-36(2,3)47-35(41)39-17-9-19-45-34-23-30-28(22-33(34)44-4)31(16-18-38-30)46-32-15-14-26(21-29(32)37)40-48(42,43)27-13-8-12-25(20-27)24-10-6-5-7-11-24;24-14-5-7-21(20(26)9-14)30-23(31)29-16-3-1-2-13(8-16)19-11-17(12-27)28-22-10-15(25)4-6-18(19)22/h5-8,10-16,18,20-23,40H,9,17,19H2,1-4H3,(H,39,41);1-11H,(H2,29,30,31).
What are the key properties of tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea?
tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 1092.14 g/mol, XLogP of 13.77, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-fluoro-4-[(3-phenylphenyl)sulfonylamino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate;1-[3-(2-cyano-7-fluoroquinolin-4-yl)phenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 162163588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).