(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C16H17F4N5O4 — CID 155832610

About (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155832610) has the molecular formula C16H17F4N5O4 and a molecular weight of 419.34 g/mol. Its IUPAC name is (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 155832610
• Molecular Formula: C16H17F4N5O4
• Molecular Weight: 419.34 g/mol
• Exact Mass: 419.12
• IUPAC Name: (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
• SMILES: Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(c3ncc(F)cn3)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)9-4-12-11(2-3-21-12)20(7-9)14-16-5-10(15)6-17-14;3-2(4,5)1(6)7/h5-6,9,11-12H,2-4,7H2,1H3;(H,6,7)/t9-,11-,12-;/m1./s1
• InChIKey: SWRTZFRQWOPCMG-WPQSOLSOSA-N
• XLogP: 2.09
• TPSA: 114.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.34
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 155832610) is (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(c3ncc(F)cn3)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is SWRTZFRQWOPCMG-WPQSOLSOSA-N. The full InChI is InChI=1S/C14H16FN5O2.C2HF3O2/c1-8-18-13(22-19-8)9-4-12-11(2-3-21-12)20(7-9)14-16-5-10(15)6-17-14;3-2(4,5)1(6)7/h5-6,9,11-12H,2-4,7H2,1H3;(H,6,7)/t9-,11-,12-;/m1./s1.

What are the key properties of (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?

(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 419.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).