[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C21H26F7N5O6 — CID 155860352

About [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860352) has the molecular formula C21H26F7N5O6 and a molecular weight of 577.45 g/mol. Its IUPAC name is [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155860352
• Molecular Formula: C21H26F7N5O6
• Molecular Weight: 577.45 g/mol
• Exact Mass: 577.18
• IUPAC Name: [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(C(=O)[C@@H]2C[C@@H]3CCN(c4ncc(F)cn4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24FN5O2.2C2HF3O2/c1-21-4-6-22(7-5-21)16(24)14-8-12-2-3-23(11-15(12)25-14)17-19-9-13(18)10-20-17;2*3-2(4,5)1(6)7/h9-10,12,14-15H,2-8,11H2,1H3;2*(H,6,7)/t12-,14-,15+;;/m0../s1
• InChIKey: WXWQHAYVSJEVAG-GMSLBMLDSA-N
• XLogP: 1.64
• TPSA: 136.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155860352) is [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)[C@@H]2C[C@@H]3CCN(c4ncc(F)cn4)C[C@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WXWQHAYVSJEVAG-GMSLBMLDSA-N. The full InChI is InChI=1S/C17H24FN5O2.2C2HF3O2/c1-21-4-6-22(7-5-21)16(24)14-8-12-2-3-23(11-15(12)25-14)17-19-9-13(18)10-20-17;2*3-2(4,5)1(6)7/h9-10,12,14-15H,2-8,11H2,1H3;2*(H,6,7)/t12-,14-,15+;;/m0../s1.

What are the key properties of [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.45 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).