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

C10H11F3N6O2 — CID 69424656

IUPAC[1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate
SMILESNC(CC(N)c1nc2nnccc2[nH]1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N6O2/c11-10(12,13)9(20)21-6(15)3-4(14)7-17-5-1-2-16-19-8(5)18-7/h1-2,4,6H,3,14-15H2,(H,17,18,19)
InChIKeyRKLUKYVKBGKQRQ-UHFFFAOYSA-N
MW304.23 g/mol
LogP0.13
Rot. Bonds4

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

[1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate (PubChem CID 69424656) has the molecular formula C10H11F3N6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate
PubChem CID69424656
Molecular FormulaC10H11F3N6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Name[1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate
SMILESNC(CC(N)c1nc2nnccc2[nH]1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N6O2/c11-10(12,13)9(20)21-6(15)3-4(14)7-17-5-1-2-16-19-8(5)18-7/h1-2,4,6H,3,14-15H2,(H,17,18,19)
InChIKeyRKLUKYVKBGKQRQ-UHFFFAOYSA-N
XLogP0.13
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.13
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 [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate (CID 69424656) is [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate is NC(CC(N)c1nc2nnccc2[nH]1)OC(=O)C(F)(F)F.
What is the InChIKey of [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate?
The InChIKey is RKLUKYVKBGKQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O2/c11-10(12,13)9(20)21-6(15)3-4(14)7-17-5-1-2-16-19-8(5)18-7/h1-2,4,6H,3,14-15H2,(H,17,18,19).
What are the key properties of [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate?
[1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate has a molecular weight of 304.23 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diamino-3-(5H-imidazo[4,5-c]pyridazin-6-yl)propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69424656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).