5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)

C84H107F3N20O20S4 — CID 158479197

About 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)

5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide) (PubChem CID 158479197) has the molecular formula C84H107F3N20O20S4 and a molecular weight of 1902.16 g/mol. Its IUPAC name is 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)
• PubChem CID: 158479197
• Molecular Formula: C84H107F3N20O20S4
• Molecular Weight: 1902.16 g/mol
• Exact Mass: 1900.68
• IUPAC Name: 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)
• SMILES: CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1.CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.COc1c(Nc2ccc(C)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.Cc1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)c(F)c1.O=S=O.O=S=O
• InChI: InChI=1S/C21H24FN7O5S.C21H24FN5O3.C21H30FN3O4S.C21H29N5O4.2O2S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33;1-13(2)29-21(28)26-8-6-15(7-9-26)30-20-16-11-25-27(19(16)23-12-24-20)18-5-4-14(3)10-17(18)22;1-14(2)20-23-21(29-24-20)25-10-7-16(8-11-25)15(3)9-12-28-17-5-6-19(18(22)13-17)30(4,26)27;1-13(2)29-21(27)26-10-8-16(9-11-26)30-20-18(28-5)19(22-12-23-20)25-17-7-6-14(3)24-15(17)4;2*1-3-2/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25);4-5,10-13,15H,6-9H2,1-3H3;5-6,13-16H,7-12H2,1-4H3;6-7,12-13,16H,8-11H2,1-5H3,(H,22,23,25);;/t;;15-;;;/m..1.../s1
• InChIKey: HHHSLMHLCWEGCK-XGCNOMILSA-N
• XLogP: 13.56
• TPSA: 492.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1902.16
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)?

The IUPAC name of 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide) (CID 158479197) is 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide).

What is the SMILES notation for 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)?

The canonical SMILES for 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide) is CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1.CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.COc1c(Nc2ccc(C)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.Cc1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)c(F)c1.O=S=O.O=S=O.

What is the InChIKey of 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)?

The InChIKey is HHHSLMHLCWEGCK-XGCNOMILSA-N. The full InChI is InChI=1S/C21H24FN7O5S.C21H24FN5O3.C21H30FN3O4S.C21H29N5O4.2O2S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33;1-13(2)29-21(28)26-8-6-15(7-9-26)30-20-16-11-25-27(19(16)23-12-24-20)18-5-4-14(3)10-17(18)22;1-14(2)20-23-21(29-24-20)25-10-7-16(8-11-25)15(3)9-12-28-17-5-6-19(18(22)13-17)30(4,26)27;1-13(2)29-21(27)26-10-8-16(9-11-26)30-20-18(28-5)19(22-12-23-20)25-17-7-6-14(3)24-15(17)4;2*1-3-2/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25);4-5,10-13,15H,6-9H2,1-3H3;5-6,13-16H,7-12H2,1-4H3;6-7,12-13,16H,8-11H2,1-5H3,(H,22,23,25);;/t;;15-;;;/m..1.../s1.

What are the key properties of 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide)?

5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide) has a molecular weight of 1902.16 g/mol, XLogP of 13.56, 25 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-4-(3-fluoro-4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine;propan-2-yl 4-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[1-(2-fluoro-4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate;bis(sulfur dioxide) is sourced from PubChem (CID 158479197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).