About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158775868) has the molecular formula C162H137F25N20O9
and a molecular weight of 2982.96 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158775868) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c(C3CC3)c2C(F)F)Cc2cc(F)cc(F)c2)ccc1F.CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cnc(C(F)(F)F)c1.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cnc3cc(C)c(C)cc32)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c4ccccc42)CCCC3)ccc1F.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is IQLROFJFGIYUGL-SGQDJWQDSA-N. The full InChI is InChI=1S/C35H31F3N4O2.C33H29F3N4O2.C32H27F7N4O.C32H24F6N4O2.C30H26F6N4O2/c1-39-35(44)28-18-22(12-13-29(28)38)25-9-6-14-40-34(25)30(17-21-15-23(36)19-24(37)16-21)41-33(43)20-42-31-10-4-2-7-26(31)27-8-3-5-11-32(27)42;1-19-9-30-31(10-20(19)2)40(18-39-30)17-26(41)14-23(11-21-12-24(34)16-25(35)13-21)32-27(5-4-8-38-32)22-6-7-29(36)28(15-22)33(42)37-3;1-16(40)25-13-19(6-7-26(25)35)24-3-2-8-41-28(24)20(9-17-10-21(33)14-22(34)11-17)12-23(44)15-43-30(32(38)39)27(18-4-5-18)29(42-43)31(36)37;1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-27(24-13-25(24)30(29)44)31(41-42)32(36,37)38;1-3-25(40-15-27(39-16-40)30(34,35)36)26(41)13-19(9-17-10-20(31)14-21(32)11-17)28-22(5-4-8-38-28)18-6-7-24(33)23(12-18)29(42)37-2/h2,4,6-7,9-10,12-16,18-19,30H,3,5,8,11,17,20H2,1H3,(H,39,44)(H,41,43);4-10,12-13,15-16,18,23H,11,14,17H2,1-3H3,(H,37,42);2-3,6-8,10-11,13-14,18,20,31-32H,1,4-5,9,12,15,40H2;2-6,8-9,11-12,18,24-25H,1,7,10,13-14,39H2;4-8,10-12,14-16,19,25H,3,9,13H2,1-2H3,(H,37,42)/t30-;23-;20-;18-,24?,25?;19-,25?/m01111/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2982.96 g/mol, XLogP of 34.24, 48 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)imidazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158775868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).