(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H23F7N4O5 — CID 155835425

About (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835425) has the molecular formula C22H23F7N4O5 and a molecular weight of 556.44 g/mol. Its IUPAC name is (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835425
• Molecular Formula: C22H23F7N4O5
• Molecular Weight: 556.44 g/mol
• Exact Mass: 556.16
• IUPAC Name: (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(N2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21FN4O.2C2HF3O2/c19-16-8-21-17(22-9-16)23-10-15-2-1-5-18(15,12-23)13-24-11-14-3-6-20-7-4-14;2*3-2(4,5)1(6)7/h3-4,6-9,15H,1-2,5,10-13H2;2*(H,6,7)/t15-,18+;;/m1../s1
• InChIKey: ZGRGTGDVVVBLRA-RZCPSWOESA-N
• XLogP: 4.10
• TPSA: 125.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.44
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155835425) is (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZGRGTGDVVVBLRA-RZCPSWOESA-N. The full InChI is InChI=1S/C18H21FN4O.2C2HF3O2/c19-16-8-21-17(22-9-16)23-10-15-2-1-5-18(15,12-23)13-24-11-14-3-6-20-7-4-14;2*3-2(4,5)1(6)7/h3-4,6-9,15H,1-2,5,10-13H2;2*(H,6,7)/t15-,18+;;/m1../s1.

What are the key properties of (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).