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;2,2,2-trifluoroacetic acid

C22H25F3N4O5 — CID 171697277

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;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
InChIInChI=1S/C20H24N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,8,16,18-19H,5-6,9-12H2,1-2H3;(H,6,7)/t16-,18-,19-;/m0./s1
InChIKeyBSADGYVHARMYAX-HDHUNYPFSA-N
MW482.46 g/mol
LogP3.11
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171697277) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 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;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;2,2,2-trifluoroacetic acid
PubChem CID171697277
Molecular FormulaC22H25F3N4O5
Molecular Weight482.46 g/mol
Exact Mass482.18
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;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
InChIInChI=1S/C20H24N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,8,16,18-19H,5-6,9-12H2,1-2H3;(H,6,7)/t16-,18-,19-;/m0./s1
InChIKeyBSADGYVHARMYAX-HDHUNYPFSA-N
XLogP3.11
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;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;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;2,2,2-trifluoroacetic acid (CID 171697277) 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;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is BSADGYVHARMYAX-HDHUNYPFSA-N. The full InChI is InChI=1S/C20H24N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,8,16,18-19H,5-6,9-12H2,1-2H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 482.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).