[3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate

C10H11F3N6O2 — CID 69422521

IUPAC[3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate
SMILESNCCC(Nc1nc2nnccc2[nH]1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N6O2/c11-10(12,13)8(20)21-6(1-3-14)17-9-16-5-2-4-15-19-7(5)18-9/h2,4,6H,1,3,14H2,(H2,16,17,18,19)
InChIKeyYXPDVZAJOGBMJU-UHFFFAOYSA-N
MW304.23 g/mol
LogP0.55
Rot. Bonds5

About [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate

[3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate (PubChem CID 69422521) has the molecular formula C10H11F3N6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate
PubChem CID69422521
Molecular FormulaC10H11F3N6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name[3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate
SMILESNCCC(Nc1nc2nnccc2[nH]1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N6O2/c11-10(12,13)8(20)21-6(1-3-14)17-9-16-5-2-4-15-19-7(5)18-9/h2,4,6H,1,3,14H2,(H2,16,17,18,19)
InChIKeyYXPDVZAJOGBMJU-UHFFFAOYSA-N
XLogP0.55
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate (CID 69422521) is [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate is NCCC(Nc1nc2nnccc2[nH]1)OC(=O)C(F)(F)F.
What is the InChIKey of [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate?
The InChIKey is YXPDVZAJOGBMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O2/c11-10(12,13)8(20)21-6(1-3-14)17-9-16-5-2-4-15-19-7(5)18-9/h2,4,6H,1,3,14H2,(H2,16,17,18,19).
What are the key properties of [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate?
[3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate has a molecular weight of 304.23 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(5H-imidazo[4,5-c]pyridazin-6-ylamino)propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69422521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).