2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 155847699

IUPAC2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCC3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-23-15-6-14(18-12-19-15)21-8-13-9-24-11-17(13,10-21)7-16(22)20-4-2-3-5-20;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7)/t13-,17+;/m1./s1
InChIKeyCQXYGXXPGVAMDU-YNDBEVAQSA-N
MW446.43 g/mol
LogP1.58
Rot. Bonds4

About 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847699) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155847699
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCC3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-23-15-6-14(18-12-19-15)21-8-13-9-24-11-17(13,10-21)7-16(22)20-4-2-3-5-20;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7)/t13-,17+;/m1./s1
InChIKeyCQXYGXXPGVAMDU-YNDBEVAQSA-N
XLogP1.58
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155847699) is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N3CCCC3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CQXYGXXPGVAMDU-YNDBEVAQSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c1-23-15-6-14(18-12-19-15)21-8-13-9-24-11-17(13,10-21)7-16(22)20-4-2-3-5-20;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7)/t13-,17+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).