(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C154H168B2Br3F24N49O21 — CID 167665835

IUPAC(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CC(C)C.CC(C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.C[C@H](N)c1nc(-c2ccnc(Br)c2)no1.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(Br)c2)no1.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(Br)c2)no1.Cn1nc(C(F)(F)F)cc1C(=O)O.[C-]#[N+]c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIInChI=1S/C18H19F3N6O2.C18H17F3N6O2.C17H17F3N6O2.C17H15F3N6O2.C16H12F3N7O2.2C15H12BrF3N6O2.C9H17BO2.C9H9BrN4O.C8H15BO2.C6H5F3N2O2.C4H10.2CH4/c2*1-9(2)12-7-11(5-6-22-12)15-24-17(29-26-15)10(3)23-16(28)13-8-14(18(19,20)21)25-27(13)4;2*1-4-11-7-10(5-6-21-11)14-23-16(28-25-14)9(2)22-15(27)12-8-13(17(18,19)20)24-26(12)3;1-8(22-14(27)10-7-11(16(17,18)19)24-26(10)3)15-23-13(25-28-15)9-4-5-21-12(6-9)20-2;2*1-7(14-22-12(24-27-14)8-3-4-20-11(16)5-8)21-13(26)9-6-10(15(17,18)19)23-25(9)2;1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(11)9-13-8(14-15-9)6-2-3-12-7(10)4-6;1-6-9-10-7(2,3)8(4,5)11-9;1-11-3(5(12)13)2-4(10-11)6(7,8)9;1-4(2)3;;/h5-10H,1-4H3,(H,23,28);5-8,10H,1H2,2-4H3,(H,23,28);5-9H,4H2,1-3H3,(H,22,27);4-9H,1H2,2-3H3,(H,22,27);4-8H,1,3H3,(H,22,27);2*3-7H,1-2H3,(H,21,26);1H2,2-6H3;2-5H,11H2,1H3;6H,1H2,2-5H3;2H,1H3,(H,12,13);4H,1-3H3;2*1H4/t2*10-;2*9-;8-;2*7-;;5-;;;;;/m0000000.0...../s1
InChIKeySPXXNWUPMIJBDK-UCXYYBGHSA-N
MW3758.65 g/mol
LogP32.05
Rot. Bonds37

About (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 167665835) has the molecular formula C154H168B2Br3F24N49O21 and a molecular weight of 3758.65 g/mol. Its IUPAC name is (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
PubChem CID167665835
Molecular FormulaC154H168B2Br3F24N49O21
Molecular Weight3758.65 g/mol
Exact Mass3754.09
IUPAC Name(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CC(C)C.CC(C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.C[C@H](N)c1nc(-c2ccnc(Br)c2)no1.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(Br)c2)no1.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(Br)c2)no1.Cn1nc(C(F)(F)F)cc1C(=O)O.[C-]#[N+]c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIInChI=1S/C18H19F3N6O2.C18H17F3N6O2.C17H17F3N6O2.C17H15F3N6O2.C16H12F3N7O2.2C15H12BrF3N6O2.C9H17BO2.C9H9BrN4O.C8H15BO2.C6H5F3N2O2.C4H10.2CH4/c2*1-9(2)12-7-11(5-6-22-12)15-24-17(29-26-15)10(3)23-16(28)13-8-14(18(19,20)21)25-27(13)4;2*1-4-11-7-10(5-6-21-11)14-23-16(28-25-14)9(2)22-15(27)12-8-13(17(18,19)20)24-26(12)3;1-8(22-14(27)10-7-11(16(17,18)19)24-26(10)3)15-23-13(25-28-15)9-4-5-21-12(6-9)20-2;2*1-7(14-22-12(24-27-14)8-3-4-20-11(16)5-8)21-13(26)9-6-10(15(17,18)19)23-25(9)2;1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(11)9-13-8(14-15-9)6-2-3-12-7(10)4-6;1-6-9-10-7(2,3)8(4,5)11-9;1-11-3(5(12)13)2-4(10-11)6(7,8)9;1-4(2)3;;/h5-10H,1-4H3,(H,23,28);5-8,10H,1H2,2-4H3,(H,23,28);5-9H,4H2,1-3H3,(H,22,27);4-9H,1H2,2-3H3,(H,22,27);4-8H,1,3H3,(H,22,27);2*3-7H,1-2H3,(H,21,26);1H2,2-6H3;2-5H,11H2,1H3;6H,1H2,2-5H3;2H,1H3,(H,12,13);4H,1-3H3;2*1H4/t2*10-;2*9-;8-;2*7-;;5-;;;;;/m0000000.0...../s1
InChIKeySPXXNWUPMIJBDK-UCXYYBGHSA-N
XLogP32.05
TPSA865.34 Ų
H-Bond Donors9
H-Bond Acceptors61
Rotatable Bonds37
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003758.65
LogP ≤ 532.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1061

Analyze (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 167665835) is (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CC(C)C.CC(C)c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.C[C@H](N)c1nc(-c2ccnc(Br)c2)no1.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(Br)c2)no1.C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(Br)c2)no1.Cn1nc(C(F)(F)F)cc1C(=O)O.[C-]#[N+]c1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.
What is the InChIKey of (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is SPXXNWUPMIJBDK-UCXYYBGHSA-N. The full InChI is InChI=1S/C18H19F3N6O2.C18H17F3N6O2.C17H17F3N6O2.C17H15F3N6O2.C16H12F3N7O2.2C15H12BrF3N6O2.C9H17BO2.C9H9BrN4O.C8H15BO2.C6H5F3N2O2.C4H10.2CH4/c2*1-9(2)12-7-11(5-6-22-12)15-24-17(29-26-15)10(3)23-16(28)13-8-14(18(19,20)21)25-27(13)4;2*1-4-11-7-10(5-6-21-11)14-23-16(28-25-14)9(2)22-15(27)12-8-13(17(18,19)20)24-26(12)3;1-8(22-14(27)10-7-11(16(17,18)19)24-26(10)3)15-23-13(25-28-15)9-4-5-21-12(6-9)20-2;2*1-7(14-22-12(24-27-14)8-3-4-20-11(16)5-8)21-13(26)9-6-10(15(17,18)19)23-25(9)2;1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(11)9-13-8(14-15-9)6-2-3-12-7(10)4-6;1-6-9-10-7(2,3)8(4,5)11-9;1-11-3(5(12)13)2-4(10-11)6(7,8)9;1-4(2)3;;/h5-10H,1-4H3,(H,23,28);5-8,10H,1H2,2-4H3,(H,23,28);5-9H,4H2,1-3H3,(H,22,27);4-9H,1H2,2-3H3,(H,22,27);4-8H,1,3H3,(H,22,27);2*3-7H,1-2H3,(H,21,26);1H2,2-6H3;2-5H,11H2,1H3;6H,1H2,2-5H3;2H,1H3,(H,12,13);4H,1-3H3;2*1H4/t2*10-;2*9-;8-;2*7-;;5-;;;;;/m0000000.0...../s1.
What are the key properties of (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 3758.65 g/mol, XLogP of 32.05, 37 rotatable bonds, 9 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;bis(N-[(1S)-1-[3-(2-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide);N-[(1S)-1-[3-(2-ethenyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;N-[(1S)-1-[3-(2-isocyano-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;2-methylpropane;1-methyl-N-[(1S)-1-[3-(2-propan-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-N-[(1S)-1-[3-(2-prop-1-en-2-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 167665835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).