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

C23H25F6N3O7 — CID 155830440

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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C(=O)c2ccccn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.2C2HF3O2/c1-24-18-7-9-22(19(23)16-6-2-3-8-20-16)17-13-21(12-15(17)18)11-14-5-4-10-25-14;2*3-2(4,5)1(6)7/h2-6,8,10,15,17-18H,7,9,11-13H2,1H3;2*(H,6,7)/t15-,17+,18+;;/m0../s1
InChIKeyHNLSQGZYPSDYAS-AZVNSBTFSA-N
MW569.46 g/mol
LogP3.30
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]-pyridin-2-ylmethanone;bis(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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830440) has the molecular formula C23H25F6N3O7 and a molecular weight of 569.46 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]-pyridin-2-ylmethanone;bis(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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830440
Molecular FormulaC23H25F6N3O7
Molecular Weight569.46 g/mol
Exact Mass569.16
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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(C(=O)c2ccccn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.2C2HF3O2/c1-24-18-7-9-22(19(23)16-6-2-3-8-20-16)17-13-21(12-15(17)18)11-14-5-4-10-25-14;2*3-2(4,5)1(6)7/h2-6,8,10,15,17-18H,7,9,11-13H2,1H3;2*(H,6,7)/t15-,17+,18+;;/m0../s1
InChIKeyHNLSQGZYPSDYAS-AZVNSBTFSA-N
XLogP3.30
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[7-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 72696908
6-(Furan-2-ylmethyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 867016
(4aR,7aS)-6-(furan-2-ylmethyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775018
N-(2-furylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)-1-piperidinyl]-2-pyridinecarboxamide
CID 56869038
(3aR,7aR)-N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97362806
(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
[(4aR,7aR)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-(furan-2-yl)methanone
CID 97377286
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
1-[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 97379041
[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylfuran-2-yl)methanone
CID 97387812
(4aR,7aR)-6-(furan-2-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402700
(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

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]-pyridin-2-ylmethanone;bis(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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155830440) 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]-pyridin-2-ylmethanone;bis(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]-pyridin-2-ylmethanone;bis(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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CO[C@@H]1CCN(C(=O)c2ccccn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F.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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HNLSQGZYPSDYAS-AZVNSBTFSA-N. The full InChI is InChI=1S/C19H23N3O3.2C2HF3O2/c1-24-18-7-9-22(19(23)16-6-2-3-8-20-16)17-13-21(12-15(17)18)11-14-5-4-10-25-14;2*3-2(4,5)1(6)7/h2-6,8,10,15,17-18H,7,9,11-13H2,1H3;2*(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]-pyridin-2-ylmethanone;bis(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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).