N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid

C20H24F3N5O5S — CID 57402077

IUPACN-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid
SMILESCN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.O=S(=O)(O)O
InChIInChI=1S/C20H22F3N5O.H2O4S/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23;1-5(2,3)4/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26);(H2,1,2,3,4)
InChIKeySWWUERNOFRFXQM-UHFFFAOYSA-N
MW503.50 g/mol
LogP3.40
Rot. Bonds5

About N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid (PubChem CID 57402077) has the molecular formula C20H24F3N5O5S and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid
PubChem CID57402077
Molecular FormulaC20H24F3N5O5S
Molecular Weight503.50 g/mol
Exact Mass503.15
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid
SMILESCN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.O=S(=O)(O)O
InChIInChI=1S/C20H22F3N5O.H2O4S/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23;1-5(2,3)4/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26);(H2,1,2,3,4)
InChIKeySWWUERNOFRFXQM-UHFFFAOYSA-N
XLogP3.40
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid (CID 57402077) is N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid is CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.O=S(=O)(O)O.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid?
The InChIKey is SWWUERNOFRFXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O.H2O4S/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23;1-5(2,3)4/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26);(H2,1,2,3,4).
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid?
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid has a molecular weight of 503.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine;sulfuric acid is sourced from PubChem (CID 57402077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).