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;2,2,2-trifluoroacetic acid

C19H25F4N5O4 — CID 171693181

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;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
InChIInChI=1S/C17H24FN5O2.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,12,14-15H,2-7,10-11H2,1H3;(H,6,7)/t12-,14+,15+;/m0./s1
InChIKeyZZAWOJFEDLJPMN-SQFLUBDYSA-N
MW463.43 g/mol
LogP1.01
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171693181) has the molecular formula C19H25F4N5O4 and a molecular weight of 463.43 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;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;2,2,2-trifluoroacetic acid
PubChem CID171693181
Molecular FormulaC19H25F4N5O4
Molecular Weight463.43 g/mol
Exact Mass463.18
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;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
InChIInChI=1S/C17H24FN5O2.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,12,14-15H,2-7,10-11H2,1H3;(H,6,7)/t12-,14+,15+;/m0./s1
InChIKeyZZAWOJFEDLJPMN-SQFLUBDYSA-N
XLogP1.01
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(2R,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 97486999
[(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,3aS,7aS)-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;bis(2,2,2-trifluoroacetic acid)
CID 155860352
[(2S,3aS,7aS)-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 171695621
[(2S,3aR,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
CID 124813569
2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840507
2-[(2S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97476304
2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155846469
1-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830734
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023054
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanone
CID 172891059
2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid
CID 135382824

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;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;2,2,2-trifluoroacetic acid (CID 171693181) 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;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is ZZAWOJFEDLJPMN-SQFLUBDYSA-N. The full InChI is InChI=1S/C17H24FN5O2.C2HF3O2/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;3-2(4,5)1(6)7/h8-9,12,14-15H,2-7,10-11H2,1H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 463.43 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).