(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

C25H27F3N4O5S — CID 56592503

IUPAC(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(C(=O)OC5CCC(F)(F)CC5)CC4)coc23)c(F)c1
InChIInChI=1S/C25H27F3N4O5S/c1-38(34,35)17-2-3-20(19(26)12-17)31-23-22-21(29-14-30-23)18(13-36-22)15-6-10-32(11-7-15)24(33)37-16-4-8-25(27,28)9-5-16/h2-3,12-16H,4-11H2,1H3,(H,29,30,31)
InChIKeyKLLJNYLZKRUFBF-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.40
Rot. Bonds5

About (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate

(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 56592503) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID56592503
Molecular FormulaC25H27F3N4O5S
Molecular Weight552.58 g/mol
Exact Mass552.17
IUPAC Name(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(C(=O)OC5CCC(F)(F)CC5)CC4)coc23)c(F)c1
InChIInChI=1S/C25H27F3N4O5S/c1-38(34,35)17-2-3-20(19(26)12-17)31-23-22-21(29-14-30-23)18(13-36-22)15-6-10-32(11-7-15)24(33)37-16-4-8-25(27,28)9-5-16/h2-3,12-16H,4-11H2,1H3,(H,29,30,31)
InChIKeyKLLJNYLZKRUFBF-UHFFFAOYSA-N
XLogP5.40
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 56592503) is (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(Nc2ncnc3c(C4CCN(C(=O)OC5CCC(F)(F)CC5)CC4)coc23)c(F)c1.
What is the InChIKey of (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is KLLJNYLZKRUFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-38(34,35)17-2-3-20(19(26)12-17)31-23-22-21(29-14-30-23)18(13-36-22)15-6-10-32(11-7-15)24(33)37-16-4-8-25(27,28)9-5-16/h2-3,12-16H,4-11H2,1H3,(H,29,30,31).
What are the key properties of (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 552.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56592503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).