[(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)

C16H15F6N5O6 — CID 137499790

IUPAC[(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+][C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O
InChIInChI=1S/C12H13N5O2.2C2HF3O2/c13-10(12(18)19)3-7-17-6-2-9(8-16-17)11-14-4-1-5-15-11;2*3-2(4,5)1(6)7/h1-2,4-6,8,10H,3,7,13H2;2*(H,6,7)/t10-;;/m0../s1
InChIKeyHWKDPRUKGOKOEU-XRIOVQLTSA-N
MW487.31 g/mol
LogP-2.49
Rot. Bonds5

About [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)

[(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 137499790) has the molecular formula C16H15F6N5O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID137499790
Molecular FormulaC16H15F6N5O6
Molecular Weight487.31 g/mol
Exact Mass487.09
IUPAC Name[(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+][C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O
InChIInChI=1S/C12H13N5O2.2C2HF3O2/c13-10(12(18)19)3-7-17-6-2-9(8-16-17)11-14-4-1-5-15-11;2*3-2(4,5)1(6)7/h1-2,4-6,8,10H,3,7,13H2;2*(H,6,7)/t10-;;/m0../s1
InChIKeyHWKDPRUKGOKOEU-XRIOVQLTSA-N
XLogP-2.49
TPSA187.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate) (CID 137499790) is [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+][C@@H](CC[n+]1ccc(-c2ncccn2)cn1)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is HWKDPRUKGOKOEU-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H13N5O2.2C2HF3O2/c13-10(12(18)19)3-7-17-6-2-9(8-16-17)11-14-4-1-5-15-11;2*3-2(4,5)1(6)7/h1-2,4-6,8,10H,3,7,13H2;2*(H,6,7)/t10-;;/m0../s1.
What are the key properties of [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate)?
[(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 487.31 g/mol, XLogP of -2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 137499790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).