2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155852729

About 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155852729) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155852729
• Molecular Formula: C20H27F3N4O4
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.20
• IUPAC Name: 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(COC[C@@]12CCC[C@@H]1CN(c1ncccn1)C2)N1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4O2.C2HF3O2/c23-16(21-9-1-2-10-21)12-24-14-18-6-3-5-15(18)11-22(13-18)17-19-7-4-8-20-17;3-2(4,5)1(6)7/h4,7-8,15H,1-3,5-6,9-14H2;(H,6,7)/t15-,18+;/m1./s1
• InChIKey: RGIALTWVQJIUFX-CFILVAQYSA-N
• XLogP: 2.36
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155852729) is 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COC[C@@]12CCC[C@@H]1CN(c1ncccn1)C2)N1CCCC1.O=C(O)C(F)(F)F.

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

The InChIKey is RGIALTWVQJIUFX-CFILVAQYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c23-16(21-9-1-2-10-21)12-24-14-18-6-3-5-15(18)11-22(13-18)17-19-7-4-8-20-17;3-2(4,5)1(6)7/h4,7-8,15H,1-3,5-6,9-14H2;(H,6,7)/t15-,18+;/m1./s1.

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

2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).