About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 159765182) has the molecular formula C158H133F23N19O7+
and a molecular weight of 2846.88 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 159765182) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)C[N+]2=NC(C(F)(F)F)C3=C2CC2CC32F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2[nH]nc3ccccc23)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC2(C3)OCCO2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ncc3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The InChIKey is OKGDEMGKFOZNHF-IUOJYMPISA-N. The full InChI is InChI=1S/C34H30F6N4O3.C32H26F7N4O.C31H29F3N4O.C31H25F3N4O.C30H23F4N3O/c1-19(41)27-15-21(4-5-29(27)37)26-3-2-8-42-31(26)22(11-20-12-23(35)16-24(36)13-20)14-25(45)18-44-30-6-7-33(46-9-10-47-33)17-28(30)32(43-44)34(38,39)40;1-16(40)25-11-18(4-5-26(25)35)24-3-2-6-41-29(24)19(7-17-8-21(33)13-22(34)9-17)10-23(44)15-43-27-12-20-14-31(20,36)28(27)30(42-43)32(37,38)39;1-19(35)28-15-21(8-9-29(28)34)27-6-4-10-36-31(27)23(11-20-12-24(32)16-25(33)13-20)14-26(39)18-38-30-7-3-2-5-22(30)17-37-38;1-18(35)27-15-20(8-9-28(27)34)25-6-4-10-36-31(25)21(11-19-12-22(32)16-23(33)13-19)14-24(39)17-30-26-5-2-3-7-29(26)37-38-30;1-17-9-19(4-6-26(17)34)24-3-2-8-35-30(24)28(12-18-10-22(32)14-23(33)11-18)37-29(38)13-20-16-36-27-7-5-21(31)15-25(20)27/h2-5,8,12-13,15-16,22H,1,6-7,9-11,14,17-18,41H2;2-6,8-9,11,13,19-20,30H,1,7,10,12,14-15,40H2;4,6,8-10,12-13,15-17,23H,1-3,5,7,11,14,18,35H2;2-10,12-13,15-16,21H,1,11,14,17,35H2,(H,37,38);2-11,14-16,28,36H,12-13H2,1H3,(H,37,38)/q;+1;;;/t22-;19-,20?,30?,31?;23-;21-;28-/m11110/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 2846.88 g/mol, XLogP of 33.10, 43 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 159765182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).