[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone

C22H25FN6O6S — CID 118711794

IUPAC[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)C)n3)CC2)c1F
InChIInChI=1S/C22H25FN6O6S/c1-12(2)19-27-18(28-35-19)22(30)29-9-7-14(8-10-29)33-20-17(23)21(25-11-24-20)34-15-5-6-16(26-13(15)3)36(4,31)32/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyBXAHBPJBHXQXPU-UHFFFAOYSA-N
MW520.54 g/mol
LogP2.70
Rot. Bonds7

About [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone

[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 118711794) has the molecular formula C22H25FN6O6S and a molecular weight of 520.54 g/mol. Its IUPAC name is [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone
PubChem CID118711794
Molecular FormulaC22H25FN6O6S
Molecular Weight520.54 g/mol
Exact Mass520.15
IUPAC Name[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)C)n3)CC2)c1F
InChIInChI=1S/C22H25FN6O6S/c1-12(2)19-27-18(28-35-19)22(30)29-9-7-14(8-10-29)33-20-17(23)21(25-11-24-20)34-15-5-6-16(26-13(15)3)36(4,31)32/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyBXAHBPJBHXQXPU-UHFFFAOYSA-N
XLogP2.70
TPSA150.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone?
The IUPAC name of [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone (CID 118711794) is [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone.
What is the SMILES notation for [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone?
The canonical SMILES for [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)C)n3)CC2)c1F.
What is the InChIKey of [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone?
The InChIKey is BXAHBPJBHXQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O6S/c1-12(2)19-27-18(28-35-19)22(30)29-9-7-14(8-10-29)33-20-17(23)21(25-11-24-20)34-15-5-6-16(26-13(15)3)36(4,31)32/h5-6,11-12,14H,7-10H2,1-4H3.
What are the key properties of [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone?
[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 520.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 118711794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).