6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C24H26F6N4O7 — CID 155826255

IUPAC6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1C[C@H]2[C@@H](CCOc3ccc(C#N)cn3)CO[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O3.2C2HF3O2/c1-13-17(14(2)27-23-13)9-24-10-18-16(12-26-19(18)11-24)5-6-25-20-4-3-15(7-21)8-22-20;2*3-2(4,5)1(6)7/h3-4,8,16,18-19H,5-6,9-12H2,1-2H3;2*(H,6,7)/t16-,18-,19-;;/m0../s1
InChIKeyKSMURCVJFAKEHY-YLKODNMASA-N
MW596.48 g/mol
LogP3.74
Rot. Bonds6

About 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826255) has the molecular formula C24H26F6N4O7 and a molecular weight of 596.48 g/mol. Its IUPAC name is 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826255
Molecular FormulaC24H26F6N4O7
Molecular Weight596.48 g/mol
Exact Mass596.17
IUPAC Name6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1C[C@H]2[C@@H](CCOc3ccc(C#N)cn3)CO[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O3.2C2HF3O2/c1-13-17(14(2)27-23-13)9-24-10-18-16(12-26-19(18)11-24)5-6-25-20-4-3-15(7-21)8-22-20;2*3-2(4,5)1(6)7/h3-4,8,16,18-19H,5-6,9-12H2,1-2H3;2*(H,6,7)/t16-,18-,19-;;/m0../s1
InChIKeyKSMURCVJFAKEHY-YLKODNMASA-N
XLogP3.74
TPSA159.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155826255) is 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1C[C@H]2[C@@H](CCOc3ccc(C#N)cn3)CO[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KSMURCVJFAKEHY-YLKODNMASA-N. The full InChI is InChI=1S/C20H24N4O3.2C2HF3O2/c1-13-17(14(2)27-23-13)9-24-10-18-16(12-26-19(18)11-24)5-6-25-20-4-3-15(7-21)8-22-20;2*3-2(4,5)1(6)7/h3-4,8,16,18-19H,5-6,9-12H2,1-2H3;2*(H,6,7)/t16-,18-,19-;;/m0../s1.
What are the key properties of 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R,3aR,6aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).