(2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide

C153H171Cl5F14N10O31 — CID 161138034

IUPAC(2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCC(F)(F)OC1CC(N2CCN(C3CCC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)CC3)C2=O)C1.CC(F)(F)OC1CC(OCC(=O)NC23CCC(CC(=O)[C@H]4CC(=O)c5cc(F)c(F)cc5O4)(CC2)CC3)C1.CC(F)(F)OC1CC(c2cnc(C34CCC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(CC3)CC4)o2)C1.CC(F)(F)OC1CC(c2nnc([C@@H]3C[C@@H]4O[C@H]3C[C@H]4CC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)o2)C1.CC(F)(F)OC1CC(n2ccc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)n2)C1.CC(F)(F)OC[C@H]1C[C@H]1C(=O)NC12CC(NC(=O)[C@H]3CC(=O)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C28H32ClF2NO5.C27H31F4NO6.C26H31ClF2N2O5.C25H27ClF2N2O6.C25H27ClF2N2O4.C22H23ClF2N2O5/c1-26(30,31)37-18-10-16(11-18)24-15-32-25(36-24)28-7-4-27(5-8-28,6-9-28)14-21(34)23-13-20(33)19-12-17(29)2-3-22(19)35-23;1-25(30,31)38-16-8-15(9-16)36-14-24(35)32-27-5-2-26(3-6-27,4-7-27)13-21(34)23-12-20(33)17-10-18(28)19(29)11-22(17)37-23;1-26(28,29)36-19-12-18(13-19)31-9-8-30(25(31)34)17-5-2-15(3-6-17)10-22(33)24-14-21(32)20-11-16(27)4-7-23(20)35-24;1-25(27,28)36-14-4-12(5-14)23-29-30-24(35-23)16-9-20-11(7-21(16)34-20)6-18(32)22-10-17(31)15-8-13(26)2-3-19(15)33-22;1-23(27,28)34-16-7-15(8-16)30-5-4-22(29-30)25-11-24(12-25,13-25)10-19(32)21-9-18(31)17-6-14(26)2-3-20(17)33-21;1-20(24,25)31-7-11-4-13(11)18(29)26-21-8-22(9-21,10-21)27-19(30)17-6-15(28)14-5-12(23)2-3-16(14)32-17/h2-3,12,15-16,18,20,23,33H,4-11,13-14H2,1H3;10-11,15-16,23H,2-9,12-14H2,1H3,(H,32,35);4,7,11,15,17-19,24H,2-3,5-6,8-10,12-14H2,1H3;2-3,8,11-12,14,16-17,20-22,31H,4-7,9-10H2,1H3;2-6,15-16,18,21,31H,7-13H2,1H3;2-3,5,11,13,17H,4,6-10H2,1H3,(H,26,29)(H,27,30)/t16?,18?,20-,23-,27?,28?;15?,16?,23-,26?,27?;15?,17?,18?,19?,24-;11-,12?,14?,16-,17-,20+,21+,22-;15?,16?,18-,21-,24?,25?;11-,13-,17-,21?,22?/m111111/s1
InChIKeyUNBDQWCQIFPCNB-JFSULOFNSA-N
MW3089.33 g/mol
LogP29.06
Rot. Bonds44

About (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide

(2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 161138034) has the molecular formula C153H171Cl5F14N10O31 and a molecular weight of 3089.33 g/mol. Its IUPAC name is (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

Compound Name(2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide
PubChem CID161138034
Molecular FormulaC153H171Cl5F14N10O31
Molecular Weight3089.33 g/mol
Exact Mass3085.03
IUPAC Name(2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCC(F)(F)OC1CC(N2CCN(C3CCC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)CC3)C2=O)C1.CC(F)(F)OC1CC(OCC(=O)NC23CCC(CC(=O)[C@H]4CC(=O)c5cc(F)c(F)cc5O4)(CC2)CC3)C1.CC(F)(F)OC1CC(c2cnc(C34CCC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(CC3)CC4)o2)C1.CC(F)(F)OC1CC(c2nnc([C@@H]3C[C@@H]4O[C@H]3C[C@H]4CC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)o2)C1.CC(F)(F)OC1CC(n2ccc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)n2)C1.CC(F)(F)OC[C@H]1C[C@H]1C(=O)NC12CC(NC(=O)[C@H]3CC(=O)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C28H32ClF2NO5.C27H31F4NO6.C26H31ClF2N2O5.C25H27ClF2N2O6.C25H27ClF2N2O4.C22H23ClF2N2O5/c1-26(30,31)37-18-10-16(11-18)24-15-32-25(36-24)28-7-4-27(5-8-28,6-9-28)14-21(34)23-13-20(33)19-12-17(29)2-3-22(19)35-23;1-25(30,31)38-16-8-15(9-16)36-14-24(35)32-27-5-2-26(3-6-27,4-7-27)13-21(34)23-12-20(33)17-10-18(28)19(29)11-22(17)37-23;1-26(28,29)36-19-12-18(13-19)31-9-8-30(25(31)34)17-5-2-15(3-6-17)10-22(33)24-14-21(32)20-11-16(27)4-7-23(20)35-24;1-25(27,28)36-14-4-12(5-14)23-29-30-24(35-23)16-9-20-11(7-21(16)34-20)6-18(32)22-10-17(31)15-8-13(26)2-3-19(15)33-22;1-23(27,28)34-16-7-15(8-16)30-5-4-22(29-30)25-11-24(12-25,13-25)10-19(32)21-9-18(31)17-6-14(26)2-3-20(17)33-21;1-20(24,25)31-7-11-4-13(11)18(29)26-21-8-22(9-21,10-21)27-19(30)17-6-15(28)14-5-12(23)2-3-16(14)32-17/h2-3,12,15-16,18,20,23,33H,4-11,13-14H2,1H3;10-11,15-16,23H,2-9,12-14H2,1H3,(H,32,35);4,7,11,15,17-19,24H,2-3,5-6,8-10,12-14H2,1H3;2-3,8,11-12,14,16-17,20-22,31H,4-7,9-10H2,1H3;2-6,15-16,18,21,31H,7-13H2,1H3;2-3,5,11,13,17H,4,6-10H2,1H3,(H,26,29)(H,27,30)/t16?,18?,20-,23-,27?,28?;15?,16?,23-,26?,27?;15?,17?,18?,19?,24-;11-,12?,14?,16-,17-,20+,21+,22-;15?,16?,18-,21-,24?,25?;11-,13-,17-,21?,22?/m111111/s1
InChIKeyUNBDQWCQIFPCNB-JFSULOFNSA-N
XLogP29.06
TPSA520.09 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003089.33
LogP ≤ 529.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?
The IUPAC name of (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide (CID 161138034) is (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide.
What is the SMILES notation for (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?
The canonical SMILES for (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide is CC(F)(F)OC1CC(N2CCN(C3CCC(CC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)CC3)C2=O)C1.CC(F)(F)OC1CC(OCC(=O)NC23CCC(CC(=O)[C@H]4CC(=O)c5cc(F)c(F)cc5O4)(CC2)CC3)C1.CC(F)(F)OC1CC(c2cnc(C34CCC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(CC3)CC4)o2)C1.CC(F)(F)OC1CC(c2nnc([C@@H]3C[C@@H]4O[C@H]3C[C@H]4CC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)o2)C1.CC(F)(F)OC1CC(n2ccc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)n2)C1.CC(F)(F)OC[C@H]1C[C@H]1C(=O)NC12CC(NC(=O)[C@H]3CC(=O)c4cc(Cl)ccc4O3)(C1)C2.
What is the InChIKey of (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?
The InChIKey is UNBDQWCQIFPCNB-JFSULOFNSA-N. The full InChI is InChI=1S/C28H32ClF2NO5.C27H31F4NO6.C26H31ClF2N2O5.C25H27ClF2N2O6.C25H27ClF2N2O4.C22H23ClF2N2O5/c1-26(30,31)37-18-10-16(11-18)24-15-32-25(36-24)28-7-4-27(5-8-28,6-9-28)14-21(34)23-13-20(33)19-12-17(29)2-3-22(19)35-23;1-25(30,31)38-16-8-15(9-16)36-14-24(35)32-27-5-2-26(3-6-27,4-7-27)13-21(34)23-12-20(33)17-10-18(28)19(29)11-22(17)37-23;1-26(28,29)36-19-12-18(13-19)31-9-8-30(25(31)34)17-5-2-15(3-6-17)10-22(33)24-14-21(32)20-11-16(27)4-7-23(20)35-24;1-25(27,28)36-14-4-12(5-14)23-29-30-24(35-23)16-9-20-11(7-21(16)34-20)6-18(32)22-10-17(31)15-8-13(26)2-3-19(15)33-22;1-23(27,28)34-16-7-15(8-16)30-5-4-22(29-30)25-11-24(12-25,13-25)10-19(32)21-9-18(31)17-6-14(26)2-3-20(17)33-21;1-20(24,25)31-7-11-4-13(11)18(29)26-21-8-22(9-21,10-21)27-19(30)17-6-15(28)14-5-12(23)2-3-16(14)32-17/h2-3,12,15-16,18,20,23,33H,4-11,13-14H2,1H3;10-11,15-16,23H,2-9,12-14H2,1H3,(H,32,35);4,7,11,15,17-19,24H,2-3,5-6,8-10,12-14H2,1H3;2-3,8,11-12,14,16-17,20-22,31H,4-7,9-10H2,1H3;2-6,15-16,18,21,31H,7-13H2,1H3;2-3,5,11,13,17H,4,6-10H2,1H3,(H,26,29)(H,27,30)/t16?,18?,20-,23-,27?,28?;15?,16?,23-,26?,27?;15?,17?,18?,19?,24-;11-,12?,14?,16-,17-,20+,21+,22-;15?,16?,18-,21-,24?,25?;11-,13-,17-,21?,22?/m111111/s1.
What are the key properties of (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide?
(2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 3089.33 g/mol, XLogP of 29.06, 44 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-N-[3-[[(1R,2S)-2-(1,1-difluoroethoxymethyl)cyclopropanecarbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone;1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[1-[3-(1,1-difluoroethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]ethanone;1-[4-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]cyclohexyl]-3-[3-(1,1-difluoroethoxy)cyclobutyl]imidazolidin-2-one;2-[3-(1,1-difluoroethoxy)cyclobutyl]oxy-N-[4-[2-[(2R)-6,7-difluoro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 161138034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).