(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H23F7N4O6 — CID 155859577

About (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859577) has the molecular formula C22H23F7N4O6 and a molecular weight of 572.43 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155859577
• Molecular Formula: C22H23F7N4O6
• Molecular Weight: 572.43 g/mol
• Exact Mass: 572.15
• IUPAC Name: (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(N2CC[C@@H]3O[C@H](COCc4cccnc4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21FN4O2.2C2HF3O2/c19-14-9-21-18(22-10-14)23-7-5-17-16(23)4-3-15(25-17)12-24-11-13-2-1-6-20-8-13;2*3-2(4,5)1(6)7/h1-2,6,8-10,15-17H,3-5,7,11-12H2;2*(H,6,7)/t15-,16-,17-;;/m0../s1
• InChIKey: DXRQBRPASPAVPO-ZQGHYHNTSA-N
• XLogP: 3.62
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.43
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155859577) is (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CC[C@@H]3O[C@H](COCc4cccnc4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DXRQBRPASPAVPO-ZQGHYHNTSA-N. The full InChI is InChI=1S/C18H21FN4O2.2C2HF3O2/c19-14-9-21-18(22-10-14)23-7-5-17-16(23)4-3-15(25-17)12-24-11-13-2-1-6-20-8-13;2*3-2(4,5)1(6)7/h1-2,6,8-10,15-17H,3-5,7,11-12H2;2*(H,6,7)/t15-,16-,17-;;/m0../s1.

What are the key properties of (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).