methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate

C17H13F3N2O3S — CID 1224535

IUPACmethyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1
InChIInChI=1S/C17H13F3N2O3S/c1-24-16(23)13-6-5-9(25-13)8-26-15-12(7-21)10-3-2-4-11(10)14(22-15)17(18,19)20/h5-6H,2-4,8H2,1H3
InChIKeyATBWDYOAJMTKRZ-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.13
Rot. Bonds4

About methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 1224535) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID1224535
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Namemethyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1
InChIInChI=1S/C17H13F3N2O3S/c1-24-16(23)13-6-5-9(25-13)8-26-15-12(7-21)10-3-2-4-11(10)14(22-15)17(18,19)20/h5-6H,2-4,8H2,1H3
InChIKeyATBWDYOAJMTKRZ-UHFFFAOYSA-N
XLogP4.13
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 1224535) is methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1.
What is the InChIKey of methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is ATBWDYOAJMTKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-24-16(23)13-6-5-9(25-13)8-26-15-12(7-21)10-3-2-4-11(10)14(22-15)17(18,19)20/h5-6H,2-4,8H2,1H3.
What are the key properties of methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-cyano-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 1224535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).