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

C20H26F7N5O5 — CID 127022138

IUPAC1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN5O.2C2HF3O2/c1-11(23)22-14(10-20(2)3)6-12-9-21(5-4-15(12)22)16-18-7-13(17)8-19-16;2*3-2(4,5)1(6)7/h7-8,12,14-15H,4-6,9-10H2,1-3H3;2*(H,6,7)/t12-,14+,15+;;/m1../s1
InChIKeyFVZSXTNBCKDUNM-DYBLQQDZSA-N
MW549.44 g/mol
LogP2.26
Rot. Bonds3

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

1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022138) has the molecular formula C20H26F7N5O5 and a molecular weight of 549.44 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022138
Molecular FormulaC20H26F7N5O5
Molecular Weight549.44 g/mol
Exact Mass549.18
IUPAC Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN5O.2C2HF3O2/c1-11(23)22-14(10-20(2)3)6-12-9-21(5-4-15(12)22)16-18-7-13(17)8-19-16;2*3-2(4,5)1(6)7/h7-8,12,14-15H,4-6,9-10H2,1-3H3;2*(H,6,7)/t12-,14+,15+;;/m1../s1
InChIKeyFVZSXTNBCKDUNM-DYBLQQDZSA-N
XLogP2.26
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 127022138) is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVZSXTNBCKDUNM-DYBLQQDZSA-N. The full InChI is InChI=1S/C16H24FN5O.2C2HF3O2/c1-11(23)22-14(10-20(2)3)6-12-9-21(5-4-15(12)22)16-18-7-13(17)8-19-16;2*3-2(4,5)1(6)7/h7-8,12,14-15H,4-6,9-10H2,1-3H3;2*(H,6,7)/t12-,14+,15+;;/m1../s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).