About (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide
(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 159408687) has the molecular formula C160H128ClF19N20O10S
and a molecular weight of 2919.40 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide (CID 159408687) is (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1Cl.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ncccc2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2ccccc12.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is LOHJBKSZPHUYCE-ZHCYWFOHSA-N. The full InChI is InChI=1S/C33H24F6N4O.C32H25ClF3N3O.C32H23F6N5O.C32H29F2N5O4.C31H27F2N3O3S/c34-19-11-17(12-20(35)14-19)13-26(29-23(9-4-10-40-29)22-8-3-6-18-5-1-2-7-21(18)22)41-27(44)16-43-31-28(30(42-43)32(36)37)24-15-25(24)33(31,38)39;1-18(37)28-14-20(4-6-30(28)33)27-3-2-8-38-32(27)21(9-19-10-24(35)15-25(36)11-19)12-26(40)13-22-17-39-31-7-5-23(34)16-29(22)31;33-19-9-16(10-20(34)13-19)11-25(28-21(4-2-8-40-28)17-5-6-24-18(12-17)3-1-7-39-24)41-26(44)15-43-30-27(29(42-43)31(35)36)22-14-23(22)32(30,37)38;1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43;1-19-12-20(14-24(33)13-19)15-29(36-30(37)16-22-18-35-28-10-7-23(32)17-27(22)28)31-26(4-3-11-34-31)21-5-8-25(9-6-21)40(2,38)39/h1-12,14,24-26,32H,13,15-16H2,(H,41,44);2-8,10-11,14-17,21,39H,1,9,12-13,37H2;1-10,12-13,22-23,25,31H,11,14-15H2,(H,41,44);2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/t24?,25?,26-;21-;22?,23?,25-;19?,20?,25-;29-/m01000/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?
(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 2919.40 g/mol, XLogP of 33.06, 42 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 159408687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).