(3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O5 — CID 155853564

IUPAC(3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CC[C@H]2OCC[C@@]2(COc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-18(2)15(20)19-9-6-13-16(11-19,7-10-21-13)12-22-14-5-3-4-8-17-14;3-2(4,5)1(6)7/h3-5,8,13H,6-7,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyOKRAIZIFVQKNCV-CACIRBSMSA-N
MW419.40 g/mol
LogP2.26
Rot. Bonds3

About (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

(3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155853564) has the molecular formula C18H24F3N3O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155853564
Molecular FormulaC18H24F3N3O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name(3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CC[C@H]2OCC[C@@]2(COc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-18(2)15(20)19-9-6-13-16(11-19,7-10-21-13)12-22-14-5-3-4-8-17-14;3-2(4,5)1(6)7/h3-5,8,13H,6-7,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyOKRAIZIFVQKNCV-CACIRBSMSA-N
XLogP2.26
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,7aR)-N,N-dimethyl-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155852731
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155845684
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824857
1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one
CID 97364351
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155835081
6-[(5-methyl-1,2-oxazol-3-yl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694354
[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155843190
[(4aR,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97379810
[(4aR,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 97364320
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 131646690
N,N-dimethyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825398
(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155849757

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155853564) is (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CC[C@H]2OCC[C@@]2(COc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OKRAIZIFVQKNCV-CACIRBSMSA-N. The full InChI is InChI=1S/C16H23N3O3.C2HF3O2/c1-18(2)15(20)19-9-6-13-16(11-19,7-10-21-13)12-22-14-5-3-4-8-17-14;3-2(4,5)1(6)7/h3-5,8,13H,6-7,9-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).