tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine

C82H102BF4N13O10SSi — CID 159269544

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CCCCC1OS(C)(=O)=O.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1cnc(-c2ccc3ncc(C4=CCN=C4)cc3c2)c1-c1ccc(F)c(F)c1.N[C@@H]1CCCC[C@H]1n1cc(-c2cnc3ccc(-c4[nH]cnc4-c4ccc(F)c(F)c4)cc3c2)cn1
InChIInChI=1S/C28H28F2N4OSi.C27H24F2N6.C14H23BN2O4.C12H23NO5S.CH4/c1-36(2,3)11-10-35-18-34-17-33-27(28(34)20-4-6-24(29)25(30)14-20)19-5-7-26-22(12-19)13-23(16-32-26)21-8-9-31-15-21;28-21-7-5-17(11-22(21)29)27-26(32-15-33-27)16-6-8-24-18(9-16)10-19(12-31-24)20-13-34-35(14-20)25-4-2-1-3-23(25)30;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-12(2,3)17-11(14)13-9-7-5-6-8-10(9)18-19(4,15)16;/h4-8,12-17H,9-11,18H2,1-3H3;5-15,23,25H,1-4,30H2,(H,32,33);8-9H,1-7H3;9-10H,5-8H2,1-4H3,(H,13,14);1H4/t;23-,25-;;9-,10?;/m.1.1./s1
InChIKeyKXNLIIFZNXENRM-LWLDYYFMSA-N
MW1576.76 g/mol
LogP17.10
Rot. Bonds16

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine (PubChem CID 159269544) has the molecular formula C82H102BF4N13O10SSi and a molecular weight of 1576.76 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
PubChem CID159269544
Molecular FormulaC82H102BF4N13O10SSi
Molecular Weight1576.76 g/mol
Exact Mass1575.74
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
SMILESC.CC(C)(C)OC(=O)N[C@@H]1CCCCC1OS(C)(=O)=O.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1cnc(-c2ccc3ncc(C4=CCN=C4)cc3c2)c1-c1ccc(F)c(F)c1.N[C@@H]1CCCC[C@H]1n1cc(-c2cnc3ccc(-c4[nH]cnc4-c4ccc(F)c(F)c4)cc3c2)cn1
InChIInChI=1S/C28H28F2N4OSi.C27H24F2N6.C14H23BN2O4.C12H23NO5S.CH4/c1-36(2,3)11-10-35-18-34-17-33-27(28(34)20-4-6-24(29)25(30)14-20)19-5-7-26-22(12-19)13-23(16-32-26)21-8-9-31-15-21;28-21-7-5-17(11-22(21)29)27-26(32-15-33-27)16-6-8-24-18(9-16)10-19(12-31-24)20-13-34-35(14-20)25-4-2-1-3-23(25)30;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-12(2,3)17-11(14)13-9-7-5-6-8-10(9)18-19(4,15)16;/h4-8,12-17H,9-11,18H2,1-3H3;5-15,23,25H,1-4,30H2,(H,32,33);8-9H,1-7H3;9-10H,5-8H2,1-4H3,(H,13,14);1H4/t;23-,25-;;9-,10?;/m.1.1./s1
InChIKeyKXNLIIFZNXENRM-LWLDYYFMSA-N
XLogP17.10
TPSA281.99 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.76
LogP ≤ 517.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-(sulfanylmethoxy)cyclohexyl]carbamate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
CID 157248036
2-[[4-(3-bromoquinolin-6-yl)-5-(5-chloro-2,4-difluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(5-chloro-2,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
CID 157624199
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;trans-(1R,2R)-2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine;trimethyl-[2-[[5-(6-methyl-2-pyridinyl)-4-[3-(1H-pyrazol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl]silane
CID 158101316
2-[[4-(3-bromoquinolin-6-yl)-5-(5-chloro-2,4-difluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 161190937
2-[[4-(3-bromoquinolin-6-yl)-5-(5-chloro-2,4-difluorophenyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;tert-butyl N-[(1R)-2-(sulfanylmethoxy)cyclohexyl]carbamate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(5-chloro-2,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;trans-(1R,2R)-2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-imidazol-4-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine
CID 161865807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine (CID 159269544) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine is C.CC(C)(C)OC(=O)N[C@@H]1CCCCC1OS(C)(=O)=O.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1cnc(-c2ccc3ncc(C4=CCN=C4)cc3c2)c1-c1ccc(F)c(F)c1.N[C@@H]1CCCC[C@H]1n1cc(-c2cnc3ccc(-c4[nH]cnc4-c4ccc(F)c(F)c4)cc3c2)cn1.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?
The InChIKey is KXNLIIFZNXENRM-LWLDYYFMSA-N. The full InChI is InChI=1S/C28H28F2N4OSi.C27H24F2N6.C14H23BN2O4.C12H23NO5S.CH4/c1-36(2,3)11-10-35-18-34-17-33-27(28(34)20-4-6-24(29)25(30)14-20)19-5-7-26-22(12-19)13-23(16-32-26)21-8-9-31-15-21;28-21-7-5-17(11-22(21)29)27-26(32-15-33-27)16-6-8-24-18(9-16)10-19(12-31-24)20-13-34-35(14-20)25-4-2-1-3-23(25)30;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-12(2,3)17-11(14)13-9-7-5-6-8-10(9)18-19(4,15)16;/h4-8,12-17H,9-11,18H2,1-3H3;5-15,23,25H,1-4,30H2,(H,32,33);8-9H,1-7H3;9-10H,5-8H2,1-4H3,(H,13,14);1H4/t;23-,25-;;9-,10?;/m.1.1./s1.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine has a molecular weight of 1576.76 g/mol, XLogP of 17.10, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[[5-(3,4-difluorophenyl)-4-[3-(2H-pyrrol-4-yl)quinolin-6-yl]imidazol-1-yl]methoxy]ethyl-trimethylsilane;methane;[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;trans-(1R,2R)-2-[4-[6-[4-(3,4-difluorophenyl)-1H-imidazol-5-yl]quinolin-3-yl]pyrazol-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 159269544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).