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

C22H24F2N6O6S — CID 118711796

IUPAC[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3nc(C(C)(C)F)no3)CC2)c1F
InChIInChI=1S/C22H24F2N6O6S/c1-12-14(5-6-15(27-12)37(4,32)33)35-18-16(23)17(25-11-26-18)34-13-7-9-30(10-8-13)20(31)19-28-21(29-36-19)22(2,3)24/h5-6,11,13H,7-10H2,1-4H3
InChIKeyABRLPETXYAPFLZ-UHFFFAOYSA-N
MW538.53 g/mol
LogP2.79
Rot. Bonds7

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

[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone (PubChem CID 118711796) has the molecular formula C22H24F2N6O6S and a molecular weight of 538.53 g/mol. Its IUPAC name is [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone
PubChem CID118711796
Molecular FormulaC22H24F2N6O6S
Molecular Weight538.53 g/mol
Exact Mass538.14
IUPAC Name[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3nc(C(C)(C)F)no3)CC2)c1F
InChIInChI=1S/C22H24F2N6O6S/c1-12-14(5-6-15(27-12)37(4,32)33)35-18-16(23)17(25-11-26-18)34-13-7-9-30(10-8-13)20(31)19-28-21(29-36-19)22(2,3)24/h5-6,11,13H,7-10H2,1-4H3
InChIKeyABRLPETXYAPFLZ-UHFFFAOYSA-N
XLogP2.79
TPSA150.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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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]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
The IUPAC name of [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone (CID 118711796) is [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-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]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
The canonical SMILES for [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3nc(C(C)(C)F)no3)CC2)c1F.
What is the InChIKey of [4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
The InChIKey is ABRLPETXYAPFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O6S/c1-12-14(5-6-15(27-12)37(4,32)33)35-18-16(23)17(25-11-26-18)34-13-7-9-30(10-8-13)20(31)19-28-21(29-36-19)22(2,3)24/h5-6,11,13H,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]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone?
[4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidin-1-yl]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone has a molecular weight of 538.53 g/mol, XLogP of 2.79, 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]-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]methanone is sourced from PubChem (CID 118711796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).