1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one

C143H105ClF17N15O19 — CID 159236216

IUPAC1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4cc(F)c(F)cc4F)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)cc4F)[C@H]2O3)ccn1.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12
InChIInChI=1S/C26H20ClF3N2O4.C24H16F4N4O3.C24H18F3NO3.C23H17F3N2O3.C23H16F2N4O3.C23H18F2N2O3/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;25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;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;24-17-10-19(26)18(25)6-11(17)5-12(29)7-16-22-15-8-13(1-2-20(15)31-23(16)22)30-14-3-4-28-21(27)9-14;24-12-2-1-11(17(25)6-12)5-13(30)7-16-19-15-8-14(3-4-18(15)32-21(16)19)31-23-20-22(27-9-26-20)28-10-29-23;24-13-2-1-12(19(25)8-13)7-14(28)9-18-22-17-10-15(3-4-20(17)30-23(18)22)29-16-5-6-27-21(26)11-16/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;1-4,6,8-10,16,22-23H,5,7H2,(H2,27,28);1-4,6,8-10,16,19,21H,5,7H2,(H,26,27,28,29);1-6,8,10-11,18,22-23H,7,9H2,(H2,26,27)/t18-,23-,24+;15-,19-,21+;20-,22-,23+;16-,22-,23+;16-,19-,21+;18-,22-,23+/m000000/s1
InChIKeyKTMRQIIPZRYUIY-XVUWVDIISA-N
MW2695.92 g/mol
LogP29.19
Rot. Bonds37

About 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159236216) has the molecular formula C143H105ClF17N15O19 and a molecular weight of 2695.92 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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID159236216
Molecular FormulaC143H105ClF17N15O19
Molecular Weight2695.92 g/mol
Exact Mass2693.71
IUPAC Name1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4cc(F)c(F)cc4F)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)cc4F)[C@H]2O3)ccn1.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12
InChIInChI=1S/C26H20ClF3N2O4.C24H16F4N4O3.C24H18F3NO3.C23H17F3N2O3.C23H16F2N4O3.C23H18F2N2O3/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;25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;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;24-17-10-19(26)18(25)6-11(17)5-12(29)7-16-22-15-8-13(1-2-20(15)31-23(16)22)30-14-3-4-28-21(27)9-14;24-12-2-1-11(17(25)6-12)5-13(30)7-16-19-15-8-14(3-4-18(15)32-21(16)19)31-23-20-22(27-9-26-20)28-10-29-23;24-13-2-1-12(19(25)8-13)7-14(28)9-18-22-17-10-15(3-4-20(17)30-23(18)22)29-16-5-6-27-21(26)11-16/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;1-4,6,8-10,16,22-23H,5,7H2,(H2,27,28);1-4,6,8-10,16,19,21H,5,7H2,(H,26,27,28,29);1-6,8,10-11,18,22-23H,7,9H2,(H2,26,27)/t18-,23-,24+;15-,19-,21+;20-,22-,23+;16-,22-,23+;16-,19-,21+;18-,22-,23+/m000000/s1
InChIKeyKTMRQIIPZRYUIY-XVUWVDIISA-N
XLogP29.19
TPSA454.80 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds37
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002695.92
LogP ≤ 529.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one (CID 159236216) is 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4cc(F)c(F)cc4F)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)cc4F)[C@H]2O3)ccn1.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is KTMRQIIPZRYUIY-XVUWVDIISA-N. The full InChI is InChI=1S/C26H20ClF3N2O4.C24H16F4N4O3.C24H18F3NO3.C23H17F3N2O3.C23H16F2N4O3.C23H18F2N2O3/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;25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;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;24-17-10-19(26)18(25)6-11(17)5-12(29)7-16-22-15-8-13(1-2-20(15)31-23(16)22)30-14-3-4-28-21(27)9-14;24-12-2-1-11(17(25)6-12)5-13(30)7-16-19-15-8-14(3-4-18(15)32-21(16)19)31-23-20-22(27-9-26-20)28-10-29-23;24-13-2-1-12(19(25)8-13)7-14(28)9-18-22-17-10-15(3-4-20(17)30-23(18)22)29-16-5-6-27-21(26)11-16/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;1-4,6,8-10,16,22-23H,5,7H2,(H2,27,28);1-4,6,8-10,16,19,21H,5,7H2,(H,26,27,28,29);1-6,8,10-11,18,22-23H,7,9H2,(H2,26,27)/t18-,23-,24+;15-,19-,21+;20-,22-,23+;16-,22-,23+;16-,19-,21+;18-,22-,23+/m000000/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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 2695.92 g/mol, XLogP of 29.19, 37 rotatable bonds, 5 hydrogen bond donors, and 31 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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)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-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-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-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159236216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).