N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid

C10H13F3N6O2 — CID 22180959

IUPACN'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNCCCNc1nc2nnccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N6.C2HF3O2/c9-3-1-4-10-8-12-6-2-5-11-14-7(6)13-8;3-2(4,5)1(6)7/h2,5H,1,3-4,9H2,(H2,10,12,13,14);(H,6,7)
InChIKeyNOFKZBXZRQVOTE-UHFFFAOYSA-N
MW306.25 g/mol
LogP0.75
Rot. Bonds4

About N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid

N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 22180959) has the molecular formula C10H13F3N6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID22180959
Molecular FormulaC10H13F3N6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC NameN'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNCCCNc1nc2nnccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N6.C2HF3O2/c9-3-1-4-10-8-12-6-2-5-11-14-7(6)13-8;3-2(4,5)1(6)7/h2,5H,1,3-4,9H2,(H2,10,12,13,14);(H,6,7)
InChIKeyNOFKZBXZRQVOTE-UHFFFAOYSA-N
XLogP0.75
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 22180959) is N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid is NCCCNc1nc2nnccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is NOFKZBXZRQVOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6.C2HF3O2/c9-3-1-4-10-8-12-6-2-5-11-14-7(6)13-8;3-2(4,5)1(6)7/h2,5H,1,3-4,9H2,(H2,10,12,13,14);(H,6,7).
What are the key properties of N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 306.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22180959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).