4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine

C174H193F3N8O22S6 — CID 159455399

IUPAC4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine
SMILESCc1cc(OC2CCS(=O)(=O)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(OC2CCS(=O)(=O)CC2)ncc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(OCCCS(C)(=O)=O)nc(C)c1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1cc(OCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1nc(NCCCS(C)(=O)=O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(NCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1
InChIInChI=1S/C30H32FNO4S.C30H35NO4S.C29H30FNO4S.C29H33NO4S.C28H31FN2O3S.C28H32N2O3S/c1-17-12-28(36-23-8-10-37(33,34)11-9-23)32-19(3)29(17)20-4-7-27(31)22(13-20)16-35-24-5-6-25-21(14-24)15-26-18(2)30(25)26;1-18-14-28(34-12-7-13-36(5,32)33)31-21(4)29(18)25-9-6-8-22(19(25)2)17-35-24-10-11-26-23(15-24)16-27-20(3)30(26)27;1-17-11-28(35-22-7-9-36(32,33)10-8-22)31-15-26(17)19-3-6-27(30)21(12-19)16-34-23-4-5-24-20(13-23)14-25-18(2)29(24)25;1-18-13-28(33-11-6-12-35(4,31)32)30-16-27(18)24-8-5-7-21(19(24)2)17-34-23-9-10-25-22(14-23)15-26-20(3)29(25)26;1-17-25-15-20-14-22(6-7-24(20)28(17)25)34-16-21-13-19(5-9-26(21)29)23-8-10-27(31-18(23)2)30-11-4-12-35(3,32)33;1-18-26-16-22-15-23(8-9-25(22)28(18)26)33-17-20-6-4-7-21(14-20)24-10-11-27(30-19(24)2)29-12-5-13-34(3,31)32/h4-7,12-14,18,23,26,30H,8-11,15-16H2,1-3H3;6,8-11,14-15,20,27,30H,7,12-13,16-17H2,1-5H3;3-6,11-13,15,18,22,25,29H,7-10,14,16H2,1-2H3;5,7-10,13-14,16,20,26,29H,6,11-12,15,17H2,1-4H3;5-10,13-14,17,25,28H,4,11-12,15-16H2,1-3H3,(H,30,31);4,6-11,14-15,18,26,28H,5,12-13,16-17H2,1-3H3,(H,29,30)/t18-,26-,30-;20-,27-,30-;18-,25-,29-;20-,26-,29-;17-,25-,28-;18-,26-,28-/m000000/s1
InChIKeyLTXFWQJDRFHATK-BQQWXNRTSA-N
MW2997.89 g/mol
LogP34.13
Rot. Bonds48

About 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine

4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine (PubChem CID 159455399) has the molecular formula C174H193F3N8O22S6 and a molecular weight of 2997.89 g/mol. Its IUPAC name is 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine
PubChem CID159455399
Molecular FormulaC174H193F3N8O22S6
Molecular Weight2997.89 g/mol
Exact Mass2995.25
IUPAC Name4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine
SMILESCc1cc(OC2CCS(=O)(=O)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(OC2CCS(=O)(=O)CC2)ncc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(OCCCS(C)(=O)=O)nc(C)c1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1cc(OCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1nc(NCCCS(C)(=O)=O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(NCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1
InChIInChI=1S/C30H32FNO4S.C30H35NO4S.C29H30FNO4S.C29H33NO4S.C28H31FN2O3S.C28H32N2O3S/c1-17-12-28(36-23-8-10-37(33,34)11-9-23)32-19(3)29(17)20-4-7-27(31)22(13-20)16-35-24-5-6-25-21(14-24)15-26-18(2)30(25)26;1-18-14-28(34-12-7-13-36(5,32)33)31-21(4)29(18)25-9-6-8-22(19(25)2)17-35-24-10-11-26-23(15-24)16-27-20(3)30(26)27;1-17-11-28(35-22-7-9-36(32,33)10-8-22)31-15-26(17)19-3-6-27(30)21(12-19)16-34-23-4-5-24-20(13-23)14-25-18(2)29(24)25;1-18-13-28(33-11-6-12-35(4,31)32)30-16-27(18)24-8-5-7-21(19(24)2)17-34-23-9-10-25-22(14-23)15-26-20(3)29(25)26;1-17-25-15-20-14-22(6-7-24(20)28(17)25)34-16-21-13-19(5-9-26(21)29)23-8-10-27(31-18(23)2)30-11-4-12-35(3,32)33;1-18-26-16-22-15-23(8-9-25(22)28(18)26)33-17-20-6-4-7-21(14-20)24-10-11-27(30-19(24)2)29-12-5-13-34(3,31)32/h4-7,12-14,18,23,26,30H,8-11,15-16H2,1-3H3;6,8-11,14-15,20,27,30H,7,12-13,16-17H2,1-5H3;3-6,11-13,15,18,22,25,29H,7-10,14,16H2,1-2H3;5,7-10,13-14,16,20,26,29H,6,11-12,15,17H2,1-4H3;5-10,13-14,17,25,28H,4,11-12,15-16H2,1-3H3,(H,30,31);4,6-11,14-15,18,26,28H,5,12-13,16-17H2,1-3H3,(H,29,30)/t18-,26-,30-;20-,27-,30-;18-,25-,29-;20-,26-,29-;17-,25-,28-;18-,26-,28-/m000000/s1
InChIKeyLTXFWQJDRFHATK-BQQWXNRTSA-N
XLogP34.13
TPSA398.54 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002997.89
LogP ≤ 534.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine?
The IUPAC name of 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine (CID 159455399) is 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine.
What is the SMILES notation for 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine?
The canonical SMILES for 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine is Cc1cc(OC2CCS(=O)(=O)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(OC2CCS(=O)(=O)CC2)ncc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(OCCCS(C)(=O)=O)nc(C)c1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1cc(OCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1nc(NCCCS(C)(=O)=O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(NCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.
What is the InChIKey of 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine?
The InChIKey is LTXFWQJDRFHATK-BQQWXNRTSA-N. The full InChI is InChI=1S/C30H32FNO4S.C30H35NO4S.C29H30FNO4S.C29H33NO4S.C28H31FN2O3S.C28H32N2O3S/c1-17-12-28(36-23-8-10-37(33,34)11-9-23)32-19(3)29(17)20-4-7-27(31)22(13-20)16-35-24-5-6-25-21(14-24)15-26-18(2)30(25)26;1-18-14-28(34-12-7-13-36(5,32)33)31-21(4)29(18)25-9-6-8-22(19(25)2)17-35-24-10-11-26-23(15-24)16-27-20(3)30(26)27;1-17-11-28(35-22-7-9-36(32,33)10-8-22)31-15-26(17)19-3-6-27(30)21(12-19)16-34-23-4-5-24-20(13-23)14-25-18(2)29(24)25;1-18-13-28(33-11-6-12-35(4,31)32)30-16-27(18)24-8-5-7-21(19(24)2)17-34-23-9-10-25-22(14-23)15-26-20(3)29(25)26;1-17-25-15-20-14-22(6-7-24(20)28(17)25)34-16-21-13-19(5-9-26(21)29)23-8-10-27(31-18(23)2)30-11-4-12-35(3,32)33;1-18-26-16-22-15-23(8-9-25(22)28(18)26)33-17-20-6-4-7-21(14-20)24-10-11-27(30-19(24)2)29-12-5-13-34(3,31)32/h4-7,12-14,18,23,26,30H,8-11,15-16H2,1-3H3;6,8-11,14-15,20,27,30H,7,12-13,16-17H2,1-5H3;3-6,11-13,15,18,22,25,29H,7-10,14,16H2,1-2H3;5,7-10,13-14,16,20,26,29H,6,11-12,15,17H2,1-4H3;5-10,13-14,17,25,28H,4,11-12,15-16H2,1-3H3,(H,30,31);4,6-11,14-15,18,26,28H,5,12-13,16-17H2,1-3H3,(H,29,30)/t18-,26-,30-;20-,27-,30-;18-,25-,29-;20-,26-,29-;17-,25-,28-;18-,26-,28-/m000000/s1.
What are the key properties of 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine?
4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine has a molecular weight of 2997.89 g/mol, XLogP of 34.13, 48 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-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]-2-methylphenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine is sourced from PubChem (CID 159455399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).