(3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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

C180H182F12N8O23S3 — CID 160996499

IUPAC(3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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(OC2CCS(=O)(=O)CC2)ccc1-c1ccc(F)c(C(C)Oc2ccc3c(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.Cc1nc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1
InChIInChI=1S/C34H34FNO3.C31H33FN2O3.C30H30FNO5.C30H32FNO4S.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;1-19-27-17-22-16-24(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;1-15-23-11-18-10-20(4-5-22(18)28(15)23)34-12-19-9-17(3-7-24(19)31)21-6-8-27(32-16(21)2)37-26-14-36-29-25(33)13-35-30(26)29;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;1-16-22-12-18-11-20(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;6-11,15-16,19,27,31H,3-5,12-14,17-18H2,1-2H3;3-10,15,23,25-26,28-30,33H,11-14H2,1-2H3;4-9,14-15,17,19,22,26,30H,10-13,16H2,1-3H3;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-,27-,31-;15-,23-,25-,26+,28-,29+,30+;17-,19?,26-,30-;16-,22-,27-;15-,21-,24-/m000000/s1
InChIKeyTVHXGVOKEZAKGZ-AKODQDOYSA-N
MW3149.65 g/mol
LogP36.33
Rot. Bonds50

About (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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

(3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 160996499) has the molecular formula C180H182F12N8O23S3 and a molecular weight of 3149.65 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 Name(3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 CID160996499
Molecular FormulaC180H182F12N8O23S3
Molecular Weight3149.65 g/mol
Exact Mass3147.23
IUPAC Name(3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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(OC2CCS(=O)(=O)CC2)ccc1-c1ccc(F)c(C(C)Oc2ccc3c(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.Cc1nc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1
InChIInChI=1S/C34H34FNO3.C31H33FN2O3.C30H30FNO5.C30H32FNO4S.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;1-19-27-17-22-16-24(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;1-15-23-11-18-10-20(4-5-22(18)28(15)23)34-12-19-9-17(3-7-24(19)31)21-6-8-27(32-16(21)2)37-26-14-36-29-25(33)13-35-30(26)29;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;1-16-22-12-18-11-20(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;6-11,15-16,19,27,31H,3-5,12-14,17-18H2,1-2H3;3-10,15,23,25-26,28-30,33H,11-14H2,1-2H3;4-9,14-15,17,19,22,26,30H,10-13,16H2,1-3H3;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-,27-,31-;15-,23-,25-,26+,28-,29+,30+;17-,19?,26-,30-;16-,22-,27-;15-,21-,24-/m000000/s1
InChIKeyTVHXGVOKEZAKGZ-AKODQDOYSA-N
XLogP36.33
TPSA371.64 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds50
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003149.65
LogP ≤ 536.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 160996499) is (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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(OC2CCS(=O)(=O)CC2)ccc1-c1ccc(F)c(C(C)Oc2ccc3c(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.Cc1nc(O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.
What is the InChIKey of (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 TVHXGVOKEZAKGZ-AKODQDOYSA-N. The full InChI is InChI=1S/C34H34FNO3.C31H33FN2O3.C30H30FNO5.C30H32FNO4S.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;1-19-27-17-22-16-24(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;1-15-23-11-18-10-20(4-5-22(18)28(15)23)34-12-19-9-17(3-7-24(19)31)21-6-8-27(32-16(21)2)37-26-14-36-29-25(33)13-35-30(26)29;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;1-16-22-12-18-11-20(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;6-11,15-16,19,27,31H,3-5,12-14,17-18H2,1-2H3;3-10,15,23,25-26,28-30,33H,11-14H2,1-2H3;4-9,14-15,17,19,22,26,30H,10-13,16H2,1-3H3;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-,27-,31-;15-,23-,25-,26+,28-,29+,30+;17-,19?,26-,30-;16-,22-,27-;15-,21-,24-/m000000/s1.
What are the key properties of (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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?
(3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 3149.65 g/mol, XLogP of 36.33, 50 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-6-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;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;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 160996499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).