5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C163H153F15N20O22 — CID 157226028

IUPAC5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2)CC1.C[C@@H]1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C[C@H](C)O1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCC[C@H](O)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCN7CCC[C@@H]7C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCn7c(nnc7C(F)(F)F)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C34H33F3N4O4.C33H26F6N6O4.C33H32F3N3O5.C32H30F3N3O5.C31H32N4O4/c35-34(36,37)26-14-19(3-4-20(26)17-40-12-13-41-11-1-2-21(41)18-40)27(42)16-25-31-24-15-22(5-7-28(24)45-32(25)31)44-29-9-10-38-33-23(29)6-8-30(43)39-33;34-32(35,36)22-11-16(1-2-17(22)14-44-9-10-45-26(15-44)42-43-31(45)33(37,38)39)23(46)13-21-28-20-12-18(3-5-24(20)49-29(21)28)48-25-7-8-40-30-19(25)4-6-27(47)41-30;1-17-14-39(15-18(2)42-17)16-20-4-3-19(11-25(20)33(34,35)36)26(40)13-24-30-23-12-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(41)38-32;33-32(34,35)24-12-17(3-4-18(24)15-38-11-1-2-19(39)16-38)25(40)14-23-29-22-13-20(5-7-26(22)43-30(23)29)42-27-9-10-36-31-21(27)6-8-28(41)37-31;1-34-12-14-35(15-13-34)18-19-2-4-20(5-3-19)25(36)17-24-29-23-16-21(6-8-26(23)39-30(24)29)38-27-10-11-32-31-22(27)7-9-28(37)33-31/h3-5,7,9-10,14-15,21,25,31-32H,1-2,6,8,11-13,16-18H2,(H,38,39,43);1-3,5,7-8,11-12,21,28-29H,4,6,9-10,13-15H2,(H,40,41,47);3-5,7,9-12,17-18,24,30-31H,6,8,13-16H2,1-2H3,(H,37,38,41);3-5,7,9-10,12-13,19,23,29-30,39H,1-2,6,8,11,14-16H2,(H,36,37,41);2-6,8,10-11,16,24,29-30H,7,9,12-15,17-18H2,1H3,(H,32,33,37)/t21-,25+,31+,32-;21-,28-,29+;17-,18+,24-,30-,31+;19-,23-,29-,30+;24-,29-,30+/m10000/s1
InChIKeyATNVNCYAGBJFDO-YSKOAPMESA-N
MW3029.10 g/mol
LogP27.82
Rot. Bonds35

About 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 157226028) has the molecular formula C163H153F15N20O22 and a molecular weight of 3029.10 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID157226028
Molecular FormulaC163H153F15N20O22
Molecular Weight3029.10 g/mol
Exact Mass3027.12
IUPAC Name5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2)CC1.C[C@@H]1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C[C@H](C)O1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCC[C@H](O)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCN7CCC[C@@H]7C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCn7c(nnc7C(F)(F)F)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C34H33F3N4O4.C33H26F6N6O4.C33H32F3N3O5.C32H30F3N3O5.C31H32N4O4/c35-34(36,37)26-14-19(3-4-20(26)17-40-12-13-41-11-1-2-21(41)18-40)27(42)16-25-31-24-15-22(5-7-28(24)45-32(25)31)44-29-9-10-38-33-23(29)6-8-30(43)39-33;34-32(35,36)22-11-16(1-2-17(22)14-44-9-10-45-26(15-44)42-43-31(45)33(37,38)39)23(46)13-21-28-20-12-18(3-5-24(20)49-29(21)28)48-25-7-8-40-30-19(25)4-6-27(47)41-30;1-17-14-39(15-18(2)42-17)16-20-4-3-19(11-25(20)33(34,35)36)26(40)13-24-30-23-12-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(41)38-32;33-32(34,35)24-12-17(3-4-18(24)15-38-11-1-2-19(39)16-38)25(40)14-23-29-22-13-20(5-7-26(22)43-30(23)29)42-27-9-10-36-31-21(27)6-8-28(41)37-31;1-34-12-14-35(15-13-34)18-19-2-4-20(5-3-19)25(36)17-24-29-23-16-21(6-8-26(23)39-30(24)29)38-27-10-11-32-31-22(27)7-9-28(37)33-31/h3-5,7,9-10,14-15,21,25,31-32H,1-2,6,8,11-13,16-18H2,(H,38,39,43);1-3,5,7-8,11-12,21,28-29H,4,6,9-10,13-15H2,(H,40,41,47);3-5,7,9-12,17-18,24,30-31H,6,8,13-16H2,1-2H3,(H,37,38,41);3-5,7,9-10,12-13,19,23,29-30,39H,1-2,6,8,11,14-16H2,(H,36,37,41);2-6,8,10-11,16,24,29-30H,7,9,12-15,17-18H2,1H3,(H,32,33,37)/t21-,25+,31+,32-;21-,28-,29+;17-,18+,24-,30-,31+;19-,23-,29-,30+;24-,29-,30+/m10000/s1
InChIKeyATNVNCYAGBJFDO-YSKOAPMESA-N
XLogP27.82
TPSA470.45 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds35
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003029.10
LogP ≤ 527.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 157226028) is 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2)CC1.C[C@@H]1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)C[C@H](C)O1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCC[C@H](O)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCN7CCC[C@@H]7C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)c5ccc(CN6CCn7c(nnc7C(F)(F)F)C6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ATNVNCYAGBJFDO-YSKOAPMESA-N. The full InChI is InChI=1S/C34H33F3N4O4.C33H26F6N6O4.C33H32F3N3O5.C32H30F3N3O5.C31H32N4O4/c35-34(36,37)26-14-19(3-4-20(26)17-40-12-13-41-11-1-2-21(41)18-40)27(42)16-25-31-24-15-22(5-7-28(24)45-32(25)31)44-29-9-10-38-33-23(29)6-8-30(43)39-33;34-32(35,36)22-11-16(1-2-17(22)14-44-9-10-45-26(15-44)42-43-31(45)33(37,38)39)23(46)13-21-28-20-12-18(3-5-24(20)49-29(21)28)48-25-7-8-40-30-19(25)4-6-27(47)41-30;1-17-14-39(15-18(2)42-17)16-20-4-3-19(11-25(20)33(34,35)36)26(40)13-24-30-23-12-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(41)38-32;33-32(34,35)24-12-17(3-4-18(24)15-38-11-1-2-19(39)16-38)25(40)14-23-29-22-13-20(5-7-26(22)43-30(23)29)42-27-9-10-36-31-21(27)6-8-28(41)37-31;1-34-12-14-35(15-13-34)18-19-2-4-20(5-3-19)25(36)17-24-29-23-16-21(6-8-26(23)39-30(24)29)38-27-10-11-32-31-22(27)7-9-28(37)33-31/h3-5,7,9-10,14-15,21,25,31-32H,1-2,6,8,11-13,16-18H2,(H,38,39,43);1-3,5,7-8,11-12,21,28-29H,4,6,9-10,13-15H2,(H,40,41,47);3-5,7,9-12,17-18,24,30-31H,6,8,13-16H2,1-2H3,(H,37,38,41);3-5,7,9-10,12-13,19,23,29-30,39H,1-2,6,8,11,14-16H2,(H,36,37,41);2-6,8,10-11,16,24,29-30H,7,9,12-15,17-18H2,1H3,(H,32,33,37)/t21-,25+,31+,32-;21-,28-,29+;17-,18+,24-,30-,31+;19-,23-,29-,30+;24-,29-,30+/m10000/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 3029.10 g/mol, XLogP of 27.82, 35 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-2-[3-(trifluoromethyl)-4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 157226028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).