(3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C16H22F3N3O5 — CID 155865760

IUPAC(3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3.C2HF3O2/c1-3-19-11-4-6-17(10-5-7-20-14(10)11)12-8-13(18-2)16-9-15-12;3-2(4,5)1(6)7/h8-11,14H,3-7H2,1-2H3;(H,6,7)/t10-,11+,14-;/m0./s1
InChIKeyGLBZPRXLIWTAQB-MCBYVPIHSA-N
MW393.36 g/mol
LogP1.89
Rot. Bonds4

About (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

(3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155865760) has the molecular formula C16H22F3N3O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155865760
Molecular FormulaC16H22F3N3O5
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Name(3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3.C2HF3O2/c1-3-19-11-4-6-17(10-5-7-20-14(10)11)12-8-13(18-2)16-9-15-12;3-2(4,5)1(6)7/h8-11,14H,3-7H2,1-2H3;(H,6,7)/t10-,11+,14-;/m0./s1
InChIKeyGLBZPRXLIWTAQB-MCBYVPIHSA-N
XLogP1.89
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 155865760) is (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-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 (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is CCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is GLBZPRXLIWTAQB-MCBYVPIHSA-N. The full InChI is InChI=1S/C14H21N3O3.C2HF3O2/c1-3-19-11-4-6-17(10-5-7-20-14(10)11)12-8-13(18-2)16-9-15-12;3-2(4,5)1(6)7/h8-11,14H,3-7H2,1-2H3;(H,6,7)/t10-,11+,14-;/m0./s1.
What are the key properties of (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 393.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-ethoxy-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).