About (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one
(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one (PubChem CID 157498915) has the molecular formula C116H89F22N15O10S
and a molecular weight of 2303.11 g/mol. Its IUPAC name is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one?
The IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one (CID 157498915) is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one.
What is the SMILES notation for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one?
The canonical SMILES for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one is C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)COC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.CC(=O)c1cc(-c2cnc(C#Cc3cncc(C)c3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CC1=C(c2ccc(C#CC3(O)COC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)C=CC2=NCC(=O)N21.
What is the InChIKey of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one?
The InChIKey is BYEBMYYIRPBBJG-XYDQQCKFSA-N. The full InChI is InChI=1S/C40H34F7N5O4S.C39H27F8N5O2.C37H28F7N5O4/c1-51-35-28(5-4-6-29(35)32(49-51)18-57(2,3)55)27-8-7-25(9-10-38(54)19-56-20-38)48-34(27)22(11-21-12-23(41)15-24(42)13-21)14-26(53)17-52-37-33(36(50-52)40(45,46)47)30-16-31(30)39(37,43)44;1-19-7-21(16-48-15-19)3-6-33-49-17-30(23-4-5-32(42)28(12-23)20(2)53)35(50-33)24(8-22-9-25(40)13-26(41)10-22)11-27(54)18-52-37-34(36(51-52)39(45,46)47)29-14-31(29)38(37,43)44;1-18-25(4-5-29-45-14-30(51)49(18)29)26-3-2-23(6-7-35(52)16-53-17-35)46-32(26)20(8-19-9-21(38)12-22(39)10-19)11-24(50)15-48-34-31(33(47-48)37(42,43)44)27-13-28(27)36(34,40)41/h4-8,12-13,15,22,30-31,54H,2,11,14,16-20H2,1,3H3;4-5,7,9-10,12-13,15-17,24,29,31H,8,11,14,18H2,1-2H3;2-5,9-10,12,20,27-28,52H,8,11,13-17H2,1H3/t22-,30+,31-,57?;24-,29+,31-;20-,27+,28-/m111/s1.
What are the key properties of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one?
(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one has a molecular weight of 2303.11 g/mol, XLogP of 19.98, 27 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(5-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-pyridinyl]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one is sourced from PubChem (CID 157498915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).