2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C21H24F2N4O5S — CID 58017023

IUPAC2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OCCF)CC4)ncnc32)c(F)c1
InChIInChI=1S/C21H24F2N4O5S/c1-33(29,30)15-2-3-18(17(23)12-15)27-10-6-16-19(27)24-13-25-20(16)32-14-4-8-26(9-5-14)21(28)31-11-7-22/h2-3,12-14H,4-11H2,1H3
InChIKeyGGKASKLGELROGE-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.66
Rot. Bonds6

About 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 58017023) has the molecular formula C21H24F2N4O5S and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID58017023
Molecular FormulaC21H24F2N4O5S
Molecular Weight482.51 g/mol
Exact Mass482.14
IUPAC Name2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OCCF)CC4)ncnc32)c(F)c1
InChIInChI=1S/C21H24F2N4O5S/c1-33(29,30)15-2-3-18(17(23)12-15)27-10-6-16-19(27)24-13-25-20(16)32-14-4-8-26(9-5-14)21(28)31-11-7-22/h2-3,12-14H,4-11H2,1H3
InChIKeyGGKASKLGELROGE-UHFFFAOYSA-N
XLogP2.66
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 58017023) is 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)OCCF)CC4)ncnc32)c(F)c1.
What is the InChIKey of 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is GGKASKLGELROGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O5S/c1-33(29,30)15-2-3-18(17(23)12-15)27-10-6-16-19(27)24-13-25-20(16)32-14-4-8-26(9-5-14)21(28)31-11-7-22/h2-3,12-14H,4-11H2,1H3.
What are the key properties of 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 58017023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).