1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C171H136ClF15N16O22 — CID 161321962

IUPAC1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)[C@H]2O3)ccn1.Cc1cc(F)c(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc(N)c5)cc4[C@@H]23)cc1F.Cc1cc(F)c(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccncc5)cc4[C@@H]23)cc1F.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc(N)c5)cc4[C@@H]23)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ncnc6nc[nH]c56)cc4[C@@H]23)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ncnc6nc[nH]c56)cc4[C@@H]23)cc1C(F)(F)F.O=C(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12
InChIInChI=1S/C26H20ClF3N2O4.C25H19F3N4O3.C24H18F3NO3.C24H20F2N2O3.C24H19F2NO3.C24H19FN4O3.C24H21FN2O3/c1-31-25(34)21-12-16(6-7-32-21)35-15-3-5-22-17(11-15)23-18(24(23)36-22)10-14(33)8-13-2-4-20(27)19(9-13)26(28,29)30;1-12-2-3-13(7-18(12)25(26,27)28)6-14(33)8-17-20-16-9-15(4-5-19(16)35-22(17)20)34-24-21-23(30-10-29-21)31-11-32-24;25-24(26,27)15-3-1-2-14(10-15)11-16(29)12-20-22-19-13-18(4-5-21(19)31-23(20)22)30-17-6-8-28-9-7-17;1-12-6-20(26)13(8-19(12)25)7-14(29)9-18-23-17-10-15(2-3-21(17)31-24(18)23)30-16-4-5-28-22(27)11-16;1-13-8-21(26)14(10-20(13)25)9-15(28)11-19-23-18-12-17(2-3-22(18)30-24(19)23)29-16-4-6-27-7-5-16;1-12-2-3-13(18(25)6-12)7-14(30)8-17-20-16-9-15(4-5-19(16)32-22(17)20)31-24-21-23(27-10-26-21)28-11-29-24;1-13-2-3-14(20(25)8-13)9-15(28)10-19-23-18-11-16(4-5-21(18)30-24(19)23)29-17-6-7-27-22(26)12-17/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);2-5,7,9-11,17,20,22H,6,8H2,1H3,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;2-6,8,10-11,18,23-24H,7,9H2,1H3,(H2,27,28);2-8,10,12,19,23-24H,9,11H2,1H3;2-6,9-11,17,20,22H,7-8H2,1H3,(H,26,27,28,29);2-8,11-12,19,23-24H,9-10H2,1H3,(H2,26,27)/t18-,23-,24+;17-,20-,22+;20-,22-,23+;18-,23-,24+;19-,23-,24+;17-,20-,22+;19-,23-,24+/m0000000/s1
InChIKeyVKGLVICBXMNJCE-PAAUBYNKSA-N
MW3087.48 g/mol
LogP35.00
Rot. Bonds43

About 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 161321962) has the molecular formula C171H136ClF15N16O22 and a molecular weight of 3087.48 g/mol. Its IUPAC name is 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID161321962
Molecular FormulaC171H136ClF15N16O22
Molecular Weight3087.48 g/mol
Exact Mass3084.95
IUPAC Name1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)[C@H]2O3)ccn1.Cc1cc(F)c(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc(N)c5)cc4[C@@H]23)cc1F.Cc1cc(F)c(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccncc5)cc4[C@@H]23)cc1F.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc(N)c5)cc4[C@@H]23)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ncnc6nc[nH]c56)cc4[C@@H]23)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ncnc6nc[nH]c56)cc4[C@@H]23)cc1C(F)(F)F.O=C(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12
InChIInChI=1S/C26H20ClF3N2O4.C25H19F3N4O3.C24H18F3NO3.C24H20F2N2O3.C24H19F2NO3.C24H19FN4O3.C24H21FN2O3/c1-31-25(34)21-12-16(6-7-32-21)35-15-3-5-22-17(11-15)23-18(24(23)36-22)10-14(33)8-13-2-4-20(27)19(9-13)26(28,29)30;1-12-2-3-13(7-18(12)25(26,27)28)6-14(33)8-17-20-16-9-15(4-5-19(16)35-22(17)20)34-24-21-23(30-10-29-21)31-11-32-24;25-24(26,27)15-3-1-2-14(10-15)11-16(29)12-20-22-19-13-18(4-5-21(19)31-23(20)22)30-17-6-8-28-9-7-17;1-12-6-20(26)13(8-19(12)25)7-14(29)9-18-23-17-10-15(2-3-21(17)31-24(18)23)30-16-4-5-28-22(27)11-16;1-13-8-21(26)14(10-20(13)25)9-15(28)11-19-23-18-12-17(2-3-22(18)30-24(19)23)29-16-4-6-27-7-5-16;1-12-2-3-13(18(25)6-12)7-14(30)8-17-20-16-9-15(4-5-19(16)32-22(17)20)31-24-21-23(27-10-26-21)28-11-29-24;1-13-2-3-14(20(25)8-13)9-15(28)10-19-23-18-11-16(4-5-21(18)30-24(19)23)29-17-6-7-27-22(26)12-17/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);2-5,7,9-11,17,20,22H,6,8H2,1H3,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;2-6,8,10-11,18,23-24H,7,9H2,1H3,(H2,27,28);2-8,10,12,19,23-24H,9,11H2,1H3;2-6,9-11,17,20,22H,7-8H2,1H3,(H,26,27,28,29);2-8,11-12,19,23-24H,9-10H2,1H3,(H2,26,27)/t18-,23-,24+;17-,20-,22+;20-,22-,23+;18-,23-,24+;19-,23-,24+;17-,20-,22+;19-,23-,24+/m0000000/s1
InChIKeyVKGLVICBXMNJCE-PAAUBYNKSA-N
XLogP35.00
TPSA503.22 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds43
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003087.48
LogP ≤ 535.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 161321962) is 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)[C@H]2O3)ccn1.Cc1cc(F)c(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc(N)c5)cc4[C@@H]23)cc1F.Cc1cc(F)c(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccncc5)cc4[C@@H]23)cc1F.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc(N)c5)cc4[C@@H]23)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ncnc6nc[nH]c56)cc4[C@@H]23)c(F)c1.Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ncnc6nc[nH]c56)cc4[C@@H]23)cc1C(F)(F)F.O=C(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12.
What is the InChIKey of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is VKGLVICBXMNJCE-PAAUBYNKSA-N. The full InChI is InChI=1S/C26H20ClF3N2O4.C25H19F3N4O3.C24H18F3NO3.C24H20F2N2O3.C24H19F2NO3.C24H19FN4O3.C24H21FN2O3/c1-31-25(34)21-12-16(6-7-32-21)35-15-3-5-22-17(11-15)23-18(24(23)36-22)10-14(33)8-13-2-4-20(27)19(9-13)26(28,29)30;1-12-2-3-13(7-18(12)25(26,27)28)6-14(33)8-17-20-16-9-15(4-5-19(16)35-22(17)20)34-24-21-23(30-10-29-21)31-11-32-24;25-24(26,27)15-3-1-2-14(10-15)11-16(29)12-20-22-19-13-18(4-5-21(19)31-23(20)22)30-17-6-8-28-9-7-17;1-12-6-20(26)13(8-19(12)25)7-14(29)9-18-23-17-10-15(2-3-21(17)31-24(18)23)30-16-4-5-28-22(27)11-16;1-13-8-21(26)14(10-20(13)25)9-15(28)11-19-23-18-12-17(2-3-22(18)30-24(19)23)29-16-4-6-27-7-5-16;1-12-2-3-13(18(25)6-12)7-14(30)8-17-20-16-9-15(4-5-19(16)32-22(17)20)31-24-21-23(27-10-26-21)28-11-29-24;1-13-2-3-14(20(25)8-13)9-15(28)10-19-23-18-11-16(4-5-21(18)30-24(19)23)29-17-6-7-27-22(26)12-17/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);2-5,7,9-11,17,20,22H,6,8H2,1H3,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;2-6,8,10-11,18,23-24H,7,9H2,1H3,(H2,27,28);2-8,10,12,19,23-24H,9,11H2,1H3;2-6,9-11,17,20,22H,7-8H2,1H3,(H,26,27,28,29);2-8,11-12,19,23-24H,9-10H2,1H3,(H2,26,27)/t18-,23-,24+;17-,20-,22+;20-,22-,23+;18-,23-,24+;19-,23-,24+;17-,20-,22+;19-,23-,24+/m0000000/s1.
What are the key properties of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 3087.48 g/mol, XLogP of 35.00, 43 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2-fluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,5-difluoro-4-methylphenyl)propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 161321962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).