N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid

C23H28F3N5O2 — CID 161267175

IUPACN-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1ccc2ncc(-c3ccc(CN4CCCC4)cc3)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5.C2HF3O2/c1-2-3-12-22-20-10-11-21-23-15-19(26(21)24-20)18-8-6-17(7-9-18)16-25-13-4-5-14-25;3-2(4,5)1(6)7/h6-11,15H,2-5,12-14,16H2,1H3,(H,22,24);(H,6,7)
InChIKeyVDILQSZXEVWLNG-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.84
Rot. Bonds7

About N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid

N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 161267175) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID161267175
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC NameN-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1ccc2ncc(-c3ccc(CN4CCCC4)cc3)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5.C2HF3O2/c1-2-3-12-22-20-10-11-21-23-15-19(26(21)24-20)18-8-6-17(7-9-18)16-25-13-4-5-14-25;3-2(4,5)1(6)7/h6-11,15H,2-5,12-14,16H2,1H3,(H,22,24);(H,6,7)
InChIKeyVDILQSZXEVWLNG-UHFFFAOYSA-N
XLogP4.84
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
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-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid (CID 161267175) is N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid is CCCCNc1ccc2ncc(-c3ccc(CN4CCCC4)cc3)n2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VDILQSZXEVWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5.C2HF3O2/c1-2-3-12-22-20-10-11-21-23-15-19(26(21)24-20)18-8-6-17(7-9-18)16-25-13-4-5-14-25;3-2(4,5)1(6)7/h6-11,15H,2-5,12-14,16H2,1H3,(H,22,24);(H,6,7).
What are the key properties of N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid?
N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 463.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161267175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).