2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C21H26F7N5O6 — CID 155837357

IUPAC2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)C[C@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN5O2.2C2HF3O2/c1-21-2-4-22(5-3-21)16(24)7-14-6-12-10-23(11-15(12)25-14)17-19-8-13(18)9-20-17;2*3-2(4,5)1(6)7/h8-9,12,14-15H,2-7,10-11H2,1H3;2*(H,6,7)/t12-,14+,15+;;/m0../s1
InChIKeyGOIJTEYVCVITPA-MVDHWJGESA-N
MW577.45 g/mol
LogP1.64
Rot. Bonds3

About 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837357) has the molecular formula C21H26F7N5O6 and a molecular weight of 577.45 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837357
Molecular FormulaC21H26F7N5O6
Molecular Weight577.45 g/mol
Exact Mass577.18
IUPAC Name2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)C[C@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24FN5O2.2C2HF3O2/c1-21-2-4-22(5-3-21)16(24)7-14-6-12-10-23(11-15(12)25-14)17-19-8-13(18)9-20-17;2*3-2(4,5)1(6)7/h8-9,12,14-15H,2-7,10-11H2,1H3;2*(H,6,7)/t12-,14+,15+;;/m0../s1
InChIKeyGOIJTEYVCVITPA-MVDHWJGESA-N
XLogP1.64
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022368
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023127
(2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid
CID 146219726
tert-butyl (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylate
CID 152061947
methyl (2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735037
(2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 169760183
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97474860
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97474888
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97476291
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97476302
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97477067
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97483270

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155837357) is 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)C[C@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GOIJTEYVCVITPA-MVDHWJGESA-N. The full InChI is InChI=1S/C17H24FN5O2.2C2HF3O2/c1-21-2-4-22(5-3-21)16(24)7-14-6-12-10-23(11-15(12)25-14)17-19-8-13(18)9-20-17;2*3-2(4,5)1(6)7/h8-9,12,14-15H,2-7,10-11H2,1H3;2*(H,6,7)/t12-,14+,15+;;/m0../s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).