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

C26H33FN2O5S — CID 57389309

IUPACtert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(C)Cc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ncc3O2)CC1
InChIInChI=1S/C26H33FN2O5S/c1-25(2,3)34-24(30)29-10-8-19(9-11-29)26(4)14-18-13-22(28-15-23(18)33-26)20-7-6-17(12-21(20)27)16-35(5,31)32/h6-7,12-13,15,19H,8-11,14,16H2,1-5H3
InChIKeyUIZVKQNUGBSIGA-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.77
Rot. Bonds4

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

tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 57389309) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID57389309
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Nametert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2(C)Cc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ncc3O2)CC1
InChIInChI=1S/C26H33FN2O5S/c1-25(2,3)34-24(30)29-10-8-19(9-11-29)26(4)14-18-13-22(28-15-23(18)33-26)20-7-6-17(12-21(20)27)16-35(5,31)32/h6-7,12-13,15,19H,8-11,14,16H2,1-5H3
InChIKeyUIZVKQNUGBSIGA-UHFFFAOYSA-N
XLogP4.77
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[5-(4-Methanesulfonylmethyl-phenyl)-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 71736573
Propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24993076
Methyl {4-[({6-[2-fluoro-4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinyl}(oxo)acetate
CID 24993715
1-Methylethyl 4-[({2-(fluoromethyl)-6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinecarboxylate
CID 24993716
1,1-Dimethylethyl 4-[({6-[2-fluoro-4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinecarboxylate
CID 24994336
Tert-butyl 4-[6-[[4-methylsulfonyl-2-(trifluoromethyl)phenoxy]methyl]pyridin-3-yl]piperidine-1-carboxylate
CID 44820150
tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44820319
tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 56959977
tert-butyl 4-[6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 56959978
4-[5-(3-Fluoro-pyridin-4-yl)-2,3-dihydro-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57389308
1-Methylethyl 4-[({2-fluoro-6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinecarboxylate
CID 59177743
1-Methylethyl 4-[({6-[2-fluoro-4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinecarboxylate
CID 59177747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 57389309) is tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2(C)Cc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ncc3O2)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is UIZVKQNUGBSIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-25(2,3)34-24(30)29-10-8-19(9-11-29)26(4)14-18-13-22(28-15-23(18)33-26)20-7-6-17(12-21(20)27)16-35(5,31)32/h6-7,12-13,15,19H,8-11,14,16H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2-methyl-3H-furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57389309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).