tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

C24H27FN2O5S — CID 71736412

IUPACtert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)c(F)c4)ncc3o2)CC1
InChIInChI=1S/C24H27FN2O5S/c1-24(2,3)32-23(28)27-9-7-15(8-10-27)20-13-17-12-19(26-14-21(17)31-20)16-5-6-22(18(25)11-16)33(4,29)30/h5-6,11-15H,7-10H2,1-4H3
InChIKeyJUXNAHLDPNSOMT-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.15
Rot. Bonds3

About tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 71736412) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID71736412
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Nametert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)c(F)c4)ncc3o2)CC1
InChIInChI=1S/C24H27FN2O5S/c1-24(2,3)32-23(28)27-9-7-15(8-10-27)20-13-17-12-19(26-14-21(17)31-20)16-5-6-22(18(25)11-16)33(4,29)30/h5-6,11-15H,7-10H2,1-4H3
InChIKeyJUXNAHLDPNSOMT-UHFFFAOYSA-N
XLogP5.15
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 71736412) is tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)c(F)c4)ncc3o2)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is JUXNAHLDPNSOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c1-24(2,3)32-23(28)27-9-7-15(8-10-27)20-13-17-12-19(26-14-21(17)31-20)16-5-6-22(18(25)11-16)33(4,29)30/h5-6,11-15H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-fluoro-4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71736412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).