[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H26F3N3O5 — CID 155845516

IUPAC[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C(=O)c2cccn2C)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-20-8-3-6-16(20)19(23)22-9-7-18(24-2)15-12-21(13-17(15)22)11-14-5-4-10-25-14;3-2(4,5)1(6)7/h3-6,8,10,15,17-18H,7,9,11-13H2,1-2H3;(H,6,7)/t15-,17+,18+;/m0./s1
InChIKeyXCAFPJQFLBVXKG-FLCXFYETSA-N
MW457.45 g/mol
LogP2.61
Rot. Bonds4

About [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155845516) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155845516
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C(=O)c2cccn2C)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-20-8-3-6-16(20)19(23)22-9-7-18(24-2)15-12-21(13-17(15)22)11-14-5-4-10-25-14;3-2(4,5)1(6)7/h3-6,8,10,15,17-18H,7,9,11-13H2,1-2H3;(H,6,7)/t15-,17+,18+;/m0./s1
InChIKeyXCAFPJQFLBVXKG-FLCXFYETSA-N
XLogP2.61
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-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
(4aR,7aR)-6-(3-methylfuran-2-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508857
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
N-[(3S,3aR,7aR)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 98777544
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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155845516) is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(C(=O)c2cccn2C)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XCAFPJQFLBVXKG-FLCXFYETSA-N. The full InChI is InChI=1S/C19H25N3O3.C2HF3O2/c1-20-8-3-6-16(20)19(23)22-9-7-18(24-2)15-12-21(13-17(15)22)11-14-5-4-10-25-14;3-2(4,5)1(6)7/h3-6,8,10,15,17-18H,7,9,11-13H2,1-2H3;(H,6,7)/t15-,17+,18+;/m0./s1.
What are the key properties of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).