(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

C18H24F3N3O5 — CID 155852731

IUPAC(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
SMILESCN(C)C(=O)N1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-18(2)15(20)19-8-5-14-16(11-19,6-9-21-14)12-22-13-4-3-7-17-10-13;3-2(4,5)1(6)7/h3-4,7,10,14H,5-6,8-9,11-12H2,1-2H3;(H,6,7)/t14-,16+;/m1./s1
InChIKeySZNOWFQJVBFIBR-XMZRARIVSA-N
MW419.40 g/mol
LogP2.26
Rot. Bonds3

About (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

(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 (PubChem CID 155852731) 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-3-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-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155852731
Molecular FormulaC18H24F3N3O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name(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
SMILESCN(C)C(=O)N1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-18(2)15(20)19-8-5-14-16(11-19,6-9-21-14)12-22-13-4-3-7-17-10-13;3-2(4,5)1(6)7/h3-4,7,10,14H,5-6,8-9,11-12H2,1-2H3;(H,6,7)/t14-,16+;/m1./s1
InChIKeySZNOWFQJVBFIBR-XMZRARIVSA-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-3-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-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155853564
1-[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155854300
(3aS,7aR)-5-(furan-3-ylmethyl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828596
1-[(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830244
6-(pyridin-3-ylmethyl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155849634
[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
CID 97422602
[(3aR,7aS)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124893689
[(3aR,7aS)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
CID 124791193
N,N-dimethyl-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131643189
6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827960
[4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 134074553
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(=O)N1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is SZNOWFQJVBFIBR-XMZRARIVSA-N. The full InChI is InChI=1S/C16H23N3O3.C2HF3O2/c1-18(2)15(20)19-8-5-14-16(11-19,6-9-21-14)12-22-13-4-3-7-17-10-13;3-2(4,5)1(6)7/h3-4,7,10,14H,5-6,8-9,11-12H2,1-2H3;(H,6,7)/t14-,16+;/m1./s1.
What are the key properties of (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?
(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 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-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).