(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

C23H28F3N3O4 — CID 171696529

IUPAC(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-15(2)22-20(25)21-10-12-26-19(21)9-11-24(14-21)13-17-8-7-16-5-3-4-6-18(16)23-17;3-2(4,5)1(6)7/h3-8,15,19H,9-14H2,1-2H3,(H,22,25);(H,6,7)/t19-,21-;/m1./s1
InChIKeyXEXJUSQBNBFNGG-GNGUGDOWSA-N
MW467.49 g/mol
LogP3.37
Rot. Bonds4

About (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171696529) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171696529
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O2.C2HF3O2/c1-15(2)22-20(25)21-10-12-26-19(21)9-11-24(14-21)13-17-8-7-16-5-3-4-6-18(16)23-17;3-2(4,5)1(6)7/h3-8,15,19H,9-14H2,1-2H3,(H,22,25);(H,6,7)/t19-,21-;/m1./s1
InChIKeyXEXJUSQBNBFNGG-GNGUGDOWSA-N
XLogP3.37
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127021607
(3aR,7aR)-N-cyclobutyl-5-[(5-ethylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155828189
8-methoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171693549
8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833679
(3aR,7aR)-N-cyclopropyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155828404
(3aR,7aR)-N-cyclopropyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155868833
(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023401
(3aR,7aR)-N-cyclopropyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97387279
8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833354
(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
8-pyrazin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155830651
N-cyclobutyl-5-(quinolin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863120

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 171696529) is (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XEXJUSQBNBFNGG-GNGUGDOWSA-N. The full InChI is InChI=1S/C21H27N3O2.C2HF3O2/c1-15(2)22-20(25)21-10-12-26-19(21)9-11-24(14-21)13-17-8-7-16-5-3-4-6-18(16)23-17;3-2(4,5)1(6)7/h3-8,15,19H,9-14H2,1-2H3,(H,22,25);(H,6,7)/t19-,21-;/m1./s1.
What are the key properties of (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).