5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C45H58FN9O12S2 — CID 87194989

IUPAC5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1.Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C23H32N4O7S.C22H26FN5O5S/c1-15(2)32-23(28)27-10-8-18(9-11-27)33-21-16(3)22(25-14-24-21)34-19-6-7-20(26-17(19)4)35(29,30)13-12-31-5;1-13(2)19-26-22(33-27-19)28-9-7-15(8-10-28)31-20-14(3)21(25-12-24-20)32-18-6-5-16(11-17(18)23)34(4,29)30/h6-7,14-15,18H,8-13H2,1-5H3;5-6,11-13,15H,7-10H2,1-4H3
InChIKeySZOKSKMAFCHXMD-UHFFFAOYSA-N
MW1000.14 g/mol
LogP6.76
Rot. Bonds16

About 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 87194989) has the molecular formula C45H58FN9O12S2 and a molecular weight of 1000.14 g/mol. Its IUPAC name is 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID87194989
Molecular FormulaC45H58FN9O12S2
Molecular Weight1000.14 g/mol
Exact Mass999.36
IUPAC Name5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1.Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C23H32N4O7S.C22H26FN5O5S/c1-15(2)32-23(28)27-10-8-18(9-11-27)33-21-16(3)22(25-14-24-21)34-19-6-7-20(26-17(19)4)35(29,30)13-12-31-5;1-13(2)19-26-22(33-27-19)28-9-7-15(8-10-28)31-20-14(3)21(25-12-24-20)32-18-6-5-16(11-17(18)23)34(4,29)30/h6-7,14-15,18H,8-13H2,1-5H3;5-6,11-13,15H,7-10H2,1-4H3
InChIKeySZOKSKMAFCHXMD-UHFFFAOYSA-N
XLogP6.76
TPSA250.58 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.14
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 87194989) is 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1.Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1.
What is the InChIKey of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is SZOKSKMAFCHXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7S.C22H26FN5O5S/c1-15(2)32-23(28)27-10-8-18(9-11-27)33-21-16(3)22(25-14-24-21)34-19-6-7-20(26-17(19)4)35(29,30)13-12-31-5;1-13(2)19-26-22(33-27-19)28-9-7-15(8-10-28)31-20-14(3)21(25-12-24-20)32-18-6-5-16(11-17(18)23)34(4,29)30/h6-7,14-15,18H,8-13H2,1-5H3;5-6,11-13,15H,7-10H2,1-4H3.
What are the key properties of 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1000.14 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[6-[[6-(2-methoxyethylsulfonyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87194989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).