(3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid

C14H18F3N3O4 — CID 155852193

IUPAC(3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(c2ncccn2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2.C2HF3O2/c1-16-10-3-7-15(9-4-8-17-11(9)10)12-13-5-2-6-14-12;3-2(4,5)1(6)7/h2,5-6,9-11H,3-4,7-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyJPFSGBSRIYQUJX-AELSBENASA-N
MW349.31 g/mol
LogP1.49
Rot. Bonds2

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

(3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155852193) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155852193
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name(3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(c2ncccn2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2.C2HF3O2/c1-16-10-3-7-15(9-4-8-17-11(9)10)12-13-5-2-6-14-12;3-2(4,5)1(6)7/h2,5-6,9-11H,3-4,7-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyJPFSGBSRIYQUJX-AELSBENASA-N
XLogP1.49
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-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,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid (CID 155852193) is (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-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,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(c2ncccn2)[C@H]2CCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is JPFSGBSRIYQUJX-AELSBENASA-N. The full InChI is InChI=1S/C12H17N3O2.C2HF3O2/c1-16-10-3-7-15(9-4-8-17-11(9)10)12-13-5-2-6-14-12;3-2(4,5)1(6)7/h2,5-6,9-11H,3-4,7-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1.
What are the key properties of (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 349.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-7-methoxy-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).