[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C22H28F3N3O5 — CID 155823910

IUPAC[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)C[C@H]1OC[C@@H]2CCN(C(=O)c3cccn3C)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-21(11-16-5-4-10-25-16)13-19-17-12-23(9-7-15(17)14-26-19)20(24)18-6-3-8-22(18)2;3-2(4,5)1(6)7/h3-6,8,10,15,17,19H,7,9,11-14H2,1-2H3;(H,6,7)/t15-,17-,19+;/m0./s1
InChIKeyJKQROFPGYMCYND-UEXRLZNCSA-N
MW471.48 g/mol
LogP2.86
Rot. Bonds5

About [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823910) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155823910
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Name[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)C[C@H]1OC[C@@H]2CCN(C(=O)c3cccn3C)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-21(11-16-5-4-10-25-16)13-19-17-12-23(9-7-15(17)14-26-19)20(24)18-6-3-8-22(18)2;3-2(4,5)1(6)7/h3-6,8,10,15,17,19H,7,9,11-14H2,1-2H3;(H,6,7)/t15-,17-,19+;/m0./s1
InChIKeyJKQROFPGYMCYND-UEXRLZNCSA-N
XLogP2.86
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS*,6aR*)-5-[(5-methyl-2-furyl)methyl]-3-(2-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 28729868
(3aR,7R,7aR)-N-(furan-2-ylmethyl)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97364658
1-[(3S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 97379040
[(5aR,8aS)-7-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 97420291
(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420826
(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421716
N-[[(2R,3aR,6aR)-5-(furan-2-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 97513128
1-[(3S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127023781
(4aR,7aS)-6-(furan-2-ylmethyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775032
N-{2-[(2-furylmethyl)(2-methoxyethyl)amino]ethyl}-2-methyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91909132
N-[2-[furan-2-ylmethyl(2-methoxyethyl)amino]ethyl]-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91919677
N-[(Furan-2-YL)methyl]-2-(2-methylpropyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazine-3-carboxamide
CID 91919732

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155823910) is [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CN(Cc1ccco1)C[C@H]1OC[C@@H]2CCN(C(=O)c3cccn3C)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JKQROFPGYMCYND-UEXRLZNCSA-N. The full InChI is InChI=1S/C20H27N3O3.C2HF3O2/c1-21(11-16-5-4-10-25-16)13-19-17-12-23(9-7-15(17)14-26-19)20(24)18-6-3-8-22(18)2;3-2(4,5)1(6)7/h3-6,8,10,15,17,19H,7,9,11-14H2,1-2H3;(H,6,7)/t15-,17-,19+;/m0./s1.
What are the key properties of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).