(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;2,2,2-trifluoroacetic acid

C21H24F3N3O5 — CID 171695788

IUPAC(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;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccco1)[C@H]1COC[C@H]2CN(Cc3ccccn3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c23-19(21-8-16-5-3-7-25-16)18-13-24-12-14-9-22(11-17(14)18)10-15-4-1-2-6-20-15;3-2(4,5)1(6)7/h1-7,14,17-18H,8-13H2,(H,21,23);(H,6,7)/t14-,17-,18+;/m1./s1
InChIKeyGLJBMKJTAMLWDP-WQYGLUBDSA-N
MW455.43 g/mol
LogP2.32
Rot. Bonds5

About (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;2,2,2-trifluoroacetic acid

(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;2,2,2-trifluoroacetic acid (PubChem CID 171695788) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is (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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(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;2,2,2-trifluoroacetic acid
PubChem CID171695788
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name(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;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccco1)[C@H]1COC[C@H]2CN(Cc3ccccn3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.C2HF3O2/c23-19(21-8-16-5-3-7-25-16)18-13-24-12-14-9-22(11-17(14)18)10-15-4-1-2-6-20-15;3-2(4,5)1(6)7/h1-7,14,17-18H,8-13H2,(H,21,23);(H,6,7)/t14-,17-,18+;/m1./s1
InChIKeyGLJBMKJTAMLWDP-WQYGLUBDSA-N
XLogP2.32
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,7S,7aS)-N-(furan-2-ylmethyl)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 124783307
[(3aR,7R,7aR)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 171694521
(3S,4aS,8aR)-N-(furan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124783065
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021991
(3aS,7S,7aS)-2-cyclopentyl-N-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 124781108
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
(3S)-N-(furan-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94021658
5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686094
N-[[(1R,3aS,7aS)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 171693460
N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695275
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826919

Frequently Asked Questions

What is the IUPAC name of (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;2,2,2-trifluoroacetic acid?
The IUPAC name of (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;2,2,2-trifluoroacetic acid (CID 171695788) is (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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (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;2,2,2-trifluoroacetic acid?
The canonical SMILES for (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;2,2,2-trifluoroacetic acid is O=C(NCc1ccco1)[C@H]1COC[C@H]2CN(Cc3ccccn3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (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;2,2,2-trifluoroacetic acid?
The InChIKey is GLJBMKJTAMLWDP-WQYGLUBDSA-N. The full InChI is InChI=1S/C19H23N3O3.C2HF3O2/c23-19(21-8-16-5-3-7-25-16)18-13-24-12-14-9-22(11-17(14)18)10-15-4-1-2-6-20-15;3-2(4,5)1(6)7/h1-7,14,17-18H,8-13H2,(H,21,23);(H,6,7)/t14-,17-,18+;/m1./s1.
What are the key properties of (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;2,2,2-trifluoroacetic acid?
(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;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).