N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide

C25H23ClF3N5O — CID 87781171

IUPACN-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
SMILESCC(C)(C)CCN(C(=O)C(F)(F)F)c1cc(-c2c(-c3cccc(Cl)c3)nc3cccnn23)ccn1
InChIInChI=1S/C25H23ClF3N5O/c1-24(2,3)10-13-33(23(35)25(27,28)29)20-15-17(9-12-30-20)22-21(16-6-4-7-18(26)14-16)32-19-8-5-11-31-34(19)22/h4-9,11-12,14-15H,10,13H2,1-3H3
InChIKeyACUOFERGZRHCOO-UHFFFAOYSA-N
MW501.94 g/mol
LogP6.44
Rot. Bonds5

About N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide

N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide (PubChem CID 87781171) has the molecular formula C25H23ClF3N5O and a molecular weight of 501.94 g/mol. Its IUPAC name is N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
PubChem CID87781171
Molecular FormulaC25H23ClF3N5O
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC NameN-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
SMILESCC(C)(C)CCN(C(=O)C(F)(F)F)c1cc(-c2c(-c3cccc(Cl)c3)nc3cccnn23)ccn1
InChIInChI=1S/C25H23ClF3N5O/c1-24(2,3)10-13-33(23(35)25(27,28)29)20-15-17(9-12-30-20)22-21(16-6-4-7-18(26)14-16)32-19-8-5-11-31-34(19)22/h4-9,11-12,14-15H,10,13H2,1-3H3
InChIKeyACUOFERGZRHCOO-UHFFFAOYSA-N
XLogP6.44
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.94
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide (CID 87781171) is N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide is CC(C)(C)CCN(C(=O)C(F)(F)F)c1cc(-c2c(-c3cccc(Cl)c3)nc3cccnn23)ccn1.
What is the InChIKey of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
The InChIKey is ACUOFERGZRHCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O/c1-24(2,3)10-13-33(23(35)25(27,28)29)20-15-17(9-12-30-20)22-21(16-6-4-7-18(26)14-16)32-19-8-5-11-31-34(19)22/h4-9,11-12,14-15H,10,13H2,1-3H3.
What are the key properties of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide has a molecular weight of 501.94 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(3,3-dimethylbutyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87781171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).