[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H21F3N2O5S — CID 155845755

IUPAC[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c1-13-4-6-24-16(13)17(21)20-8-14-9-22-11-18(14,10-20)12-23-15-3-2-5-19-7-15;3-2(4,5)1(6)7/h2-7,14H,8-12H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyOGQGCOKBRLTQRV-CQZNTPMBSA-N
MW458.46 g/mol
LogP3.25
Rot. Bonds4

About [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155845755) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155845755
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c1-13-4-6-24-16(13)17(21)20-8-14-9-22-11-18(14,10-20)12-23-15-3-2-5-19-7-15;3-2(4,5)1(6)7/h2-7,14H,8-12H2,1H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyOGQGCOKBRLTQRV-CQZNTPMBSA-N
XLogP3.25
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846443
(3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155852889
[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
CID 97422602
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837382
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022420
(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124911985
[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853738
1-[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155825353
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825719
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831344
(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127021995
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421126

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155845755) is [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OGQGCOKBRLTQRV-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H20N2O3S.C2HF3O2/c1-13-4-6-24-16(13)17(21)20-8-14-9-22-11-18(14,10-20)12-23-15-3-2-5-19-7-15;3-2(4,5)1(6)7/h2-7,14H,8-12H2,1H3;(H,6,7)/t14-,18+;/m1./s1.
What are the key properties of [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).