4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine

C213H222F13N9O24S3 — CID 161477227

IUPAC4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine
SMILESC[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(OCCCS(C)(=O)=O)cc5C(F)(F)F)ccc4F)ccc3[C@H]12.C[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(OCCCS(C)(=O)=O)nc5C(F)(F)F)ccc4F)ccc3[C@H]12.Cc1nc(OC2CCC(C(C)(C)O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1ccc(F)c(C(C)Oc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCC2(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCN2CCCC2=O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCOCc2ccccc2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1
InChIInChI=1S/C34H34FNO3.C33H38FNO3.C31H33FN2O3.C30H32FNO4S.C30H32FNO3.C28H27F4NO4S.C27H26F4N2O4S/c1-22-31-19-26-18-28(10-11-30(26)34(22)31)39-21-27-17-25(9-13-32(27)35)29-12-14-33(36-23(29)2)38-16-6-15-37-20-24-7-4-3-5-8-24;1-19-29-17-22-16-26(10-11-28(22)32(19)29)37-18-23-15-21(5-13-30(23)34)27-12-14-31(35-20(27)2)38-25-8-6-24(7-9-25)33(3,4)36;1-19-27-17-22-16-24(7-8-26(22)31(19)27)37-18-23-15-21(6-10-28(23)32)25-9-11-29(33-20(25)2)36-14-4-13-34-12-3-5-30(34)35;1-17-26-16-21-14-23(5-6-25(21)30(17)26)35-19(3)27-15-20(4-8-28(27)31)24-7-9-29(32-18(24)2)36-22-10-12-37(33,34)13-11-22;1-18-26-16-21-15-23(5-6-25(21)29(18)26)35-17-22-14-20(4-8-27(22)31)24-7-9-28(32-19(24)2)34-13-3-10-30(33)11-12-30;1-16-22-12-18-11-20(5-6-21(18)27(16)22)37-15-19-10-17(4-7-25(19)29)23-14-33-26(13-24(23)28(30,31)32)36-8-3-9-38(2,34)35;1-15-21-12-17-11-19(5-6-20(17)24(15)21)37-14-18-10-16(4-7-23(18)28)22-13-32-26(33-25(22)27(29,30)31)36-8-3-9-38(2,34)35/h3-5,7-14,17-18,22,31,34H,6,15-16,19-21H2,1-2H3;5,10-16,19,24-25,29,32,36H,6-9,17-18H2,1-4H3;6-11,15-16,19,27,31H,3-5,12-14,17-18H2,1-2H3;4-9,14-15,17,19,22,26,30H,10-13,16H2,1-3H3;4-9,14-15,18,26,29,33H,3,10-13,16-17H2,1-2H3;4-7,10-11,13-14,16,22,27H,3,8-9,12,15H2,1-2H3;4-7,10-11,13,15,21,24H,3,8-9,12,14H2,1-2H3/t22-,31-,34-;19-,24?,25?,29-,32-;19-,27-,31-;17-,19?,26-,30-;18-,26-,29-;16-,22-,27-;15-,21-,24-/m0000000/s1
InChIKeyWDWJUHSHQLSZEV-SDOYLVSDSA-N
MW3635.33 g/mol
LogP45.49
Rot. Bonds60

About 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine

4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine (PubChem CID 161477227) has the molecular formula C213H222F13N9O24S3 and a molecular weight of 3635.33 g/mol. Its IUPAC name is 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine
PubChem CID161477227
Molecular FormulaC213H222F13N9O24S3
Molecular Weight3635.33 g/mol
Exact Mass3632.54
IUPAC Name4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine
SMILESC[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(OCCCS(C)(=O)=O)cc5C(F)(F)F)ccc4F)ccc3[C@H]12.C[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(OCCCS(C)(=O)=O)nc5C(F)(F)F)ccc4F)ccc3[C@H]12.Cc1nc(OC2CCC(C(C)(C)O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1ccc(F)c(C(C)Oc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCC2(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCN2CCCC2=O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCOCc2ccccc2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1
InChIInChI=1S/C34H34FNO3.C33H38FNO3.C31H33FN2O3.C30H32FNO4S.C30H32FNO3.C28H27F4NO4S.C27H26F4N2O4S/c1-22-31-19-26-18-28(10-11-30(26)34(22)31)39-21-27-17-25(9-13-32(27)35)29-12-14-33(36-23(29)2)38-16-6-15-37-20-24-7-4-3-5-8-24;1-19-29-17-22-16-26(10-11-28(22)32(19)29)37-18-23-15-21(5-13-30(23)34)27-12-14-31(35-20(27)2)38-25-8-6-24(7-9-25)33(3,4)36;1-19-27-17-22-16-24(7-8-26(22)31(19)27)37-18-23-15-21(6-10-28(23)32)25-9-11-29(33-20(25)2)36-14-4-13-34-12-3-5-30(34)35;1-17-26-16-21-14-23(5-6-25(21)30(17)26)35-19(3)27-15-20(4-8-28(27)31)24-7-9-29(32-18(24)2)36-22-10-12-37(33,34)13-11-22;1-18-26-16-21-15-23(5-6-25(21)29(18)26)35-17-22-14-20(4-8-27(22)31)24-7-9-28(32-19(24)2)34-13-3-10-30(33)11-12-30;1-16-22-12-18-11-20(5-6-21(18)27(16)22)37-15-19-10-17(4-7-25(19)29)23-14-33-26(13-24(23)28(30,31)32)36-8-3-9-38(2,34)35;1-15-21-12-17-11-19(5-6-20(17)24(15)21)37-14-18-10-16(4-7-23(18)28)22-13-32-26(33-25(22)27(29,30)31)36-8-3-9-38(2,34)35/h3-5,7-14,17-18,22,31,34H,6,15-16,19-21H2,1-2H3;5,10-16,19,24-25,29,32,36H,6-9,17-18H2,1-4H3;6-11,15-16,19,27,31H,3-5,12-14,17-18H2,1-2H3;4-9,14-15,17,19,22,26,30H,10-13,16H2,1-3H3;4-9,14-15,18,26,29,33H,3,10-13,16-17H2,1-2H3;4-7,10-11,13-14,16,22,27H,3,8-9,12,15H2,1-2H3;4-7,10-11,13,15,21,24H,3,8-9,12,14H2,1-2H3/t22-,31-,34-;19-,24?,25?,29-,32-;19-,27-,31-;17-,19?,26-,30-;18-,26-,29-;16-,22-,27-;15-,21-,24-/m0000000/s1
InChIKeyWDWJUHSHQLSZEV-SDOYLVSDSA-N
XLogP45.49
TPSA404.76 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds60
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003635.33
LogP ≤ 545.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Analyze 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine with MolForge

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What is the IUPAC name of 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine (CID 161477227) is 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine is C[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(OCCCS(C)(=O)=O)cc5C(F)(F)F)ccc4F)ccc3[C@H]12.C[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(OCCCS(C)(=O)=O)nc5C(F)(F)F)ccc4F)ccc3[C@H]12.Cc1nc(OC2CCC(C(C)(C)O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1ccc(F)c(C(C)Oc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCC2(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCN2CCCC2=O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OCCCOCc2ccccc2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.
What is the InChIKey of 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine?
The InChIKey is WDWJUHSHQLSZEV-SDOYLVSDSA-N. The full InChI is InChI=1S/C34H34FNO3.C33H38FNO3.C31H33FN2O3.C30H32FNO4S.C30H32FNO3.C28H27F4NO4S.C27H26F4N2O4S/c1-22-31-19-26-18-28(10-11-30(26)34(22)31)39-21-27-17-25(9-13-32(27)35)29-12-14-33(36-23(29)2)38-16-6-15-37-20-24-7-4-3-5-8-24;1-19-29-17-22-16-26(10-11-28(22)32(19)29)37-18-23-15-21(5-13-30(23)34)27-12-14-31(35-20(27)2)38-25-8-6-24(7-9-25)33(3,4)36;1-19-27-17-22-16-24(7-8-26(22)31(19)27)37-18-23-15-21(6-10-28(23)32)25-9-11-29(33-20(25)2)36-14-4-13-34-12-3-5-30(34)35;1-17-26-16-21-14-23(5-6-25(21)30(17)26)35-19(3)27-15-20(4-8-28(27)31)24-7-9-29(32-18(24)2)36-22-10-12-37(33,34)13-11-22;1-18-26-16-21-15-23(5-6-25(21)29(18)26)35-17-22-14-20(4-8-27(22)31)24-7-9-28(32-19(24)2)34-13-3-10-30(33)11-12-30;1-16-22-12-18-11-20(5-6-21(18)27(16)22)37-15-19-10-17(4-7-25(19)29)23-14-33-26(13-24(23)28(30,31)32)36-8-3-9-38(2,34)35;1-15-21-12-17-11-19(5-6-20(17)24(15)21)37-14-18-10-16(4-7-23(18)28)22-13-32-26(33-25(22)27(29,30)31)36-8-3-9-38(2,34)35/h3-5,7-14,17-18,22,31,34H,6,15-16,19-21H2,1-2H3;5,10-16,19,24-25,29,32,36H,6-9,17-18H2,1-4H3;6-11,15-16,19,27,31H,3-5,12-14,17-18H2,1-2H3;4-9,14-15,17,19,22,26,30H,10-13,16H2,1-3H3;4-9,14-15,18,26,29,33H,3,10-13,16-17H2,1-2H3;4-7,10-11,13-14,16,22,27H,3,8-9,12,15H2,1-2H3;4-7,10-11,13,15,21,24H,3,8-9,12,14H2,1-2H3/t22-,31-,34-;19-,24?,25?,29-,32-;19-,27-,31-;17-,19?,26-,30-;18-,26-,29-;16-,22-,27-;15-,21-,24-/m0000000/s1.
What are the key properties of 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine?
4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine has a molecular weight of 3635.33 g/mol, XLogP of 45.49, 60 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[1-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxy]ethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-(3-phenylmethoxypropoxy)pyridine;2-[4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]cyclopropan-1-ol;1-[3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]propyl]pyrrolidin-2-one;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 161477227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).