N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

C24H22F3N5O3 — CID 69322047

IUPACN-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)Nc1cc(-c2c(-c3cccc(C)c3)nc3cccnn23)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O.C2HF3O2/c1-3-6-20(28)25-18-14-17(10-12-23-18)22-21(16-8-4-7-15(2)13-16)26-19-9-5-11-24-27(19)22;3-2(4,5)1(6)7/h4-5,7-14H,3,6H2,1-2H3,(H,23,25,28);(H,6,7)
InChIKeyKPAQFJQPMLRCJS-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.14
Rot. Bonds5

About N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid

N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 69322047) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID69322047
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC NameN-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)Nc1cc(-c2c(-c3cccc(C)c3)nc3cccnn23)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O.C2HF3O2/c1-3-6-20(28)25-18-14-17(10-12-23-18)22-21(16-8-4-7-15(2)13-16)26-19-9-5-11-24-27(19)22;3-2(4,5)1(6)7/h4-5,7-14H,3,6H2,1-2H3,(H,23,25,28);(H,6,7)
InChIKeyKPAQFJQPMLRCJS-UHFFFAOYSA-N
XLogP5.14
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid (CID 69322047) is N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is CCCC(=O)Nc1cc(-c2c(-c3cccc(C)c3)nc3cccnn23)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPAQFJQPMLRCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.C2HF3O2/c1-3-6-20(28)25-18-14-17(10-12-23-18)22-21(16-8-4-7-15(2)13-16)26-19-9-5-11-24-27(19)22;3-2(4,5)1(6)7/h4-5,7-14H,3,6H2,1-2H3,(H,23,25,28);(H,6,7).
What are the key properties of N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid?
N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69322047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).