1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C19H22F2N4O6S — CID 118711216

IUPAC1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)F)CC2)c1F
InChIInChI=1S/C19H22F2N4O6S/c1-11-14(4-5-15(24-11)32(3,27)28)31-18-16(21)17(22-10-23-18)30-13-6-8-25(9-7-13)19(26)29-12(2)20/h4-5,10,12-13H,6-9H2,1-3H3
InChIKeyATSAXEGMADWFEV-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.81
Rot. Bonds6

About 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711216) has the molecular formula C19H22F2N4O6S and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID118711216
Molecular FormulaC19H22F2N4O6S
Molecular Weight472.47 g/mol
Exact Mass472.12
IUPAC Name1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)F)CC2)c1F
InChIInChI=1S/C19H22F2N4O6S/c1-11-14(4-5-15(24-11)32(3,27)28)31-18-16(21)17(22-10-23-18)30-13-6-8-25(9-7-13)19(26)29-12(2)20/h4-5,10,12-13H,6-9H2,1-3H3
InChIKeyATSAXEGMADWFEV-UHFFFAOYSA-N
XLogP2.81
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711216) is 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)F)CC2)c1F.
What is the InChIKey of 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ATSAXEGMADWFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O6S/c1-11-14(4-5-15(24-11)32(3,27)28)31-18-16(21)17(22-10-23-18)30-13-6-8-25(9-7-13)19(26)29-12(2)20/h4-5,10,12-13H,6-9H2,1-3H3.
What are the key properties of 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 472.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).