(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

C25H26F9N3O9 — CID 155824637

IUPAC(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@H]1CN(Cc2ccco2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.3C2HF3O2/c23-19(21-10-14-3-1-6-20-9-14)17-12-22(11-15-4-2-7-24-15)13-18-16(17)5-8-25-18;3*3-2(4,5)1(6)7/h1-4,6-7,9,16-18H,5,8,10-13H2,(H,21,23);3*(H,6,7)/t16-,17-,18+;;;/m0.../s1
InChIKeyUBPQCJBNFSYDEI-SMILRALXSA-N
MW683.48 g/mol
LogP3.73
Rot. Bonds5

About (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824637) has the molecular formula C25H26F9N3O9 and a molecular weight of 683.48 g/mol. Its IUPAC name is (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155824637
Molecular FormulaC25H26F9N3O9
Molecular Weight683.48 g/mol
Exact Mass683.15
IUPAC Name(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@H]1CN(Cc2ccco2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O3.3C2HF3O2/c23-19(21-10-14-3-1-6-20-9-14)17-12-22(11-15-4-2-7-24-15)13-18-16(17)5-8-25-18;3*3-2(4,5)1(6)7/h1-4,6-7,9,16-18H,5,8,10-13H2,(H,21,23);3*(H,6,7)/t16-,17-,18+;;;/m0.../s1
InChIKeyUBPQCJBNFSYDEI-SMILRALXSA-N
XLogP3.73
TPSA179.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.48
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327
(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831087
N-[[(3R,3aS,6aS)-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863745
(3aS,4S,7aS)-6-propan-2-yl-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97362902
(3aR,4S,7aR)-N-(furan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 124783202
(3aS,4S,7aS)-N-(furan-2-ylmethyl)-6-[(3-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155877207
(3aS,4S,7aS)-6-benzyl-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824688
(3aS,4S,7aS)-N-(furan-2-ylmethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875982
[(3aS,4S,7aS)-6-benzyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842247
(4R,4aR,8aR)-6-ethyl-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 134690561
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829213

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155824637) is (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is O=C(NCc1cccnc1)[C@H]1CN(Cc2ccco2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UBPQCJBNFSYDEI-SMILRALXSA-N. The full InChI is InChI=1S/C19H23N3O3.3C2HF3O2/c23-19(21-10-14-3-1-6-20-9-14)17-12-22(11-15-4-2-7-24-15)13-18-16(17)5-8-25-18;3*3-2(4,5)1(6)7/h1-4,6-7,9,16-18H,5,8,10-13H2,(H,21,23);3*(H,6,7)/t16-,17-,18+;;;/m0.../s1.
What are the key properties of (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).