2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O6 — CID 155849045

About 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)

2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849045) has the molecular formula C21H27F6N5O6 and a molecular weight of 559.46 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849045
• Molecular Formula: C21H27F6N5O6
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CN1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N5O2.2C2HF3O2/c23-16(22-6-1-2-7-22)11-21-9-14-13(12-24-15(14)10-21)8-20-17-18-4-3-5-19-17;2*3-2(4,5)1(6)7/h3-5,13-15H,1-2,6-12H2,(H,18,19,20);2*(H,6,7)/t13-,14+,15+;;/m0../s1
• InChIKey: WNLQJXKXMIAUJL-ZFSDTUNKSA-N
• XLogP: 1.72
• TPSA: 145.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 155849045) is 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) is O=C(CN1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WNLQJXKXMIAUJL-ZFSDTUNKSA-N. The full InChI is InChI=1S/C17H25N5O2.2C2HF3O2/c23-16(22-6-1-2-7-22)11-21-9-14-13(12-24-15(14)10-21)8-20-17-18-4-3-5-19-17;2*3-2(4,5)1(6)7/h3-5,13-15H,1-2,6-12H2,(H,18,19,20);2*(H,6,7)/t13-,14+,15+;;/m0../s1.

What are the key properties of 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?

2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).