[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H19F4N3O6 — CID 127022753

About [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022753) has the molecular formula C19H19F4N3O6 and a molecular weight of 461.37 g/mol. Its IUPAC name is [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127022753
• Molecular Formula: C19H19F4N3O6
• Molecular Weight: 461.37 g/mol
• Exact Mass: 461.12
• IUPAC Name: [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cocn1)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1
• InChI: InChI=1S/C17H18FN3O4.C2HF3O2/c18-12-2-1-5-19-15(12)25-10-17-4-7-24-14(17)3-6-21(9-17)16(22)13-8-23-11-20-13;3-2(4,5)1(6)7/h1-2,5,8,11,14H,3-4,6-7,9-10H2;(H,6,7)/t14-,17+;/m1./s1
• InChIKey: SJLFYBQBBMHULI-CVLQQERVSA-N
• XLogP: 2.54
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022753) is [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cocn1)N1CC[C@H]2OCC[C@@]2(COc2ncccc2F)C1.

What is the InChIKey of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is SJLFYBQBBMHULI-CVLQQERVSA-N. The full InChI is InChI=1S/C17H18FN3O4.C2HF3O2/c18-12-2-1-5-19-15(12)25-10-17-4-7-24-14(17)3-6-21(9-17)16(22)13-8-23-11-20-13;3-2(4,5)1(6)7/h1-2,5,8,11,14H,3-4,6-7,9-10H2;(H,6,7)/t14-,17+;/m1./s1.

What are the key properties of [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).