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

C17H23F3N4O5 — CID 155849163

IUPAC2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N(C)C)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-18(2)14(20)5-15-8-19(6-11(15)7-22-9-15)12-4-13(21-3)17-10-16-12;3-2(4,5)1(6)7/h4,10-11H,5-9H2,1-3H3;(H,6,7)/t11-,15+;/m1./s1
InChIKeyPBXMIGGTZHFHCZ-BTAXJDQBSA-N
MW420.39 g/mol
LogP1.05
Rot. Bonds4

About 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide;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]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155849163) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 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]-N,N-dimethylacetamide;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]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155849163
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC Name2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N(C)C)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-18(2)14(20)5-15-8-19(6-11(15)7-22-9-15)12-4-13(21-3)17-10-16-12;3-2(4,5)1(6)7/h4,10-11H,5-9H2,1-3H3;(H,6,7)/t11-,15+;/m1./s1
InChIKeyPBXMIGGTZHFHCZ-BTAXJDQBSA-N
XLogP1.05
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.05
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]-N,N-dimethylacetamide;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]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155849163) is 2-[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide;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]-N,N-dimethylacetamide;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]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N(C)C)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]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PBXMIGGTZHFHCZ-BTAXJDQBSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c1-18(2)14(20)5-15-8-19(6-11(15)7-22-9-15)12-4-13(21-3)17-10-16-12;3-2(4,5)1(6)7/h4,10-11H,5-9H2,1-3H3;(H,6,7)/t11-,15+;/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]-N,N-dimethylacetamide;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]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 1.05, 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]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).