3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine

C14H17F3N6O2 — CID 133486938

IUPAC3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCC3CCN(CC(F)(F)F)CC3)nn12
InChIInChI=1S/C14H17F3N6O2/c15-14(16,17)9-21-5-3-10(4-6-21)7-18-11-1-2-12-19-8-13(23(24)25)22(12)20-11/h1-2,8,10H,3-7,9H2,(H,18,20)
InChIKeyQQWPFXAVKXHBIN-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.32
Rot. Bonds5

About 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine

3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 133486938) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID133486938
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCC3CCN(CC(F)(F)F)CC3)nn12
InChIInChI=1S/C14H17F3N6O2/c15-14(16,17)9-21-5-3-10(4-6-21)7-18-11-1-2-12-19-8-13(23(24)25)22(12)20-11/h1-2,8,10H,3-7,9H2,(H,18,20)
InChIKeyQQWPFXAVKXHBIN-UHFFFAOYSA-N
XLogP2.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridin-2-amine
CID 133486685
N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419178
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486624
5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486819
N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazin-2-amine
CID 133486651
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
N,2,2-trimethyl-3-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]propanamide
CID 133421643
3-nitro-N-[3-(oxolan-3-yloxy)propyl]imidazo[1,2-b]pyridazin-6-amine
CID 133419648
3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433331
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419492
N-[(1-ethylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 25025645
N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419438

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine (CID 133486938) is 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine is O=[N+]([O-])c1cnc2ccc(NCC3CCN(CC(F)(F)F)CC3)nn12.
What is the InChIKey of 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is QQWPFXAVKXHBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O2/c15-14(16,17)9-21-5-3-10(4-6-21)7-18-11-1-2-12-19-8-13(23(24)25)22(12)20-11/h1-2,8,10H,3-7,9H2,(H,18,20).
What are the key properties of 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine?
3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 358.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133486938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).