1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

C23H23F6N3O7 — CID 127023563

IUPAC1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccccn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.2C2HF3O2/c23-19(8-15-5-1-2-7-21-15)22-10-18(16-12-24-13-17(16)22)25-11-14-4-3-6-20-9-14;2*3-2(4,5)1(6)7/h1-7,9,16-18H,8,10-13H2;2*(H,6,7)/t16-,17+,18-;;/m0../s1
InChIKeyKAYFXPIUXXDFIV-VWRRVXQQSA-N
MW567.44 g/mol
LogP2.73
Rot. Bonds5

About 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023563) has the molecular formula C23H23F6N3O7 and a molecular weight of 567.44 g/mol. Its IUPAC name is 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023563
Molecular FormulaC23H23F6N3O7
Molecular Weight567.44 g/mol
Exact Mass567.14
IUPAC Name1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccccn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.2C2HF3O2/c23-19(8-15-5-1-2-7-21-15)22-10-18(16-12-24-13-17(16)22)25-11-14-4-3-6-20-9-14;2*3-2(4,5)1(6)7/h1-7,9,16-18H,8,10-13H2;2*(H,6,7)/t16-,17+,18-;;/m0../s1
InChIKeyKAYFXPIUXXDFIV-VWRRVXQQSA-N
XLogP2.73
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-(oxan-4-ylmethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 168923957
(3S,3aR,6aS)-3-(pyridin-2-ylmethoxy)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378639
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97459587
1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone
CID 97459588
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(oxan-4-yl)methanone
CID 97459605
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 97459585
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(3-fluorophenyl)methanone
CID 97459586
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 97459591
[(3R,3aS,6aR)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 125198282
[(3R,3aS,6aR)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 125198397
(3-methylphenyl)-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021456
phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021946

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 127023563) is 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is O=C(Cc1ccccn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KAYFXPIUXXDFIV-VWRRVXQQSA-N. The full InChI is InChI=1S/C19H21N3O3.2C2HF3O2/c23-19(8-15-5-1-2-7-21-15)22-10-18(16-12-24-13-17(16)22)25-11-14-4-3-6-20-9-14;2*3-2(4,5)1(6)7/h1-7,9,16-18H,8,10-13H2;2*(H,6,7)/t16-,17+,18-;;/m0../s1.
What are the key properties of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).