2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

C20H25F3N4O5 — CID 155855813

IUPAC2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3C[C@H](CC(=O)NCc4ccco4)O[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3.C2HF3O2/c1-21-9-13(7-20-21)10-22-11-14-5-16(25-17(14)12-22)6-18(23)19-8-15-3-2-4-24-15;3-2(4,5)1(6)7/h2-4,7,9,14,16-17H,5-6,8,10-12H2,1H3,(H,19,23);(H,6,7)/t14-,16+,17+;/m0./s1
InChIKeyHGIJHFZBGWURNM-DYWKTHLTSA-N
MW458.44 g/mol
LogP1.94
Rot. Bonds6

About 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155855813) has the molecular formula C20H25F3N4O5 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155855813
Molecular FormulaC20H25F3N4O5
Molecular Weight458.44 g/mol
Exact Mass458.18
IUPAC Name2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3C[C@H](CC(=O)NCc4ccco4)O[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3.C2HF3O2/c1-21-9-13(7-20-21)10-22-11-14-5-16(25-17(14)12-22)6-18(23)19-8-15-3-2-4-24-15;3-2(4,5)1(6)7/h2-4,7,9,14,16-17H,5-6,8,10-12H2,1H3,(H,19,23);(H,6,7)/t14-,16+,17+;/m0./s1
InChIKeyHGIJHFZBGWURNM-DYWKTHLTSA-N
XLogP1.94
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-N-(furan-2-ylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840341
2-[(2S,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155850352
2-[(2R,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155851872
2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)
CID 155830158
2-[(2R,3aS,6aS)-5-[(5-methylfuran-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155855720
N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155844592
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171695968
N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 155847672
2-[(3S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155848057
N-[[(2S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]thiophene-3-carboxamide
CID 124813428
(1S,5R,6R)-N-benzyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143196

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155855813) is 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3C[C@H](CC(=O)NCc4ccco4)O[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HGIJHFZBGWURNM-DYWKTHLTSA-N. The full InChI is InChI=1S/C18H24N4O3.C2HF3O2/c1-21-9-13(7-20-21)10-22-11-14-5-16(25-17(14)12-22)6-18(23)19-8-15-3-2-4-24-15;3-2(4,5)1(6)7/h2-4,7,9,14,16-17H,5-6,8,10-12H2,1H3,(H,19,23);(H,6,7)/t14-,16+,17+;/m0./s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(furan-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).