1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)

C21H27F10N5O6 — CID 127022341

About 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)

1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022341) has the molecular formula C21H27F10N5O6 and a molecular weight of 635.46 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022341
• Molecular Formula: C21H27F10N5O6
• Molecular Weight: 635.46 g/mol
• Exact Mass: 635.18
• IUPAC Name: 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C[C@@H]1C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24FN5.3C2HF3O2/c1-19(2)10-13-6-11-9-21(5-4-14(11)20(13)3)15-17-7-12(16)8-18-15;3*3-2(4,5)1(6)7/h7-8,11,13-14H,4-6,9-10H2,1-3H3;3*(H,6,7)/t11-,13+,14+;;;/m1.../s1
• InChIKey: XTNYGZBMKKJEPN-SMEZMOHPSA-N
• XLogP: 2.98
• TPSA: 147.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.46
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) (CID 127022341) is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)C[C@@H]1C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is XTNYGZBMKKJEPN-SMEZMOHPSA-N. The full InChI is InChI=1S/C15H24FN5.3C2HF3O2/c1-19(2)10-13-6-11-9-21(5-4-14(11)20(13)3)15-17-7-12(16)8-18-15;3*3-2(4,5)1(6)7/h7-8,11,13-14H,4-6,9-10H2,1-3H3;3*(H,6,7)/t11-,13+,14+;;;/m1.../s1.

What are the key properties of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 635.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).