5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine

C31H33FN6O2 — CID 144738745

IUPAC5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine
SMILESCN[C@H]1CCN(c2ccc3nccn3n2)C1.Cc1cc(C=O)c(=O)n(-c2ccccc2)c1C.Fc1ccccc1
InChIInChI=1S/C14H13NO2.C11H15N5.C6H5F/c1-10-8-12(9-16)14(17)15(11(10)2)13-6-4-3-5-7-13;1-12-9-4-6-15(8-9)11-3-2-10-13-5-7-16(10)14-11;7-6-4-2-1-3-5-6/h3-9H,1-2H3;2-3,5,7,9,12H,4,6,8H2,1H3;1-5H/t;9-;/m.0./s1
InChIKeyCCKYTJOQKCYZKU-QKWFRNNBSA-N
MW540.64 g/mol
LogP4.62
Rot. Bonds4

About 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine

5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine (PubChem CID 144738745) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine
PubChem CID144738745
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine
SMILESCN[C@H]1CCN(c2ccc3nccn3n2)C1.Cc1cc(C=O)c(=O)n(-c2ccccc2)c1C.Fc1ccccc1
InChIInChI=1S/C14H13NO2.C11H15N5.C6H5F/c1-10-8-12(9-16)14(17)15(11(10)2)13-6-4-3-5-7-13;1-12-9-4-6-15(8-9)11-3-2-10-13-5-7-16(10)14-11;7-6-4-2-1-3-5-6/h3-9H,1-2H3;2-3,5,7,9,12H,4,6,8H2,1H3;1-5H/t;9-;/m.0./s1
InChIKeyCCKYTJOQKCYZKU-QKWFRNNBSA-N
XLogP4.62
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

fluorobenzene;4-hydroxy-N-[(3S)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]benzamide
CID 144738246
N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 144738134
6-(4-phenylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 134310574
ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene
CID 144737940
acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide
CID 144737896
acetylene;1-(cyclohexylmethyl)-5,6-dimethyl-N-[1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxamide;ethane;fluorobenzene
CID 144738143
1-cyclopentyl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene
CID 144738702
3,5-dichloro-2-hydroxy-N-[(3S)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]benzamide
CID 144738035
ethane;fluorobenzene;N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 144738685
1-imidazo[1,2-b]pyridazin-6-ylpiperidin-4-ol
CID 131704101
1-imidazo[1,2-b]pyridazin-6-yl-N,N-dimethylpyrrolidine-3-carboxamide
CID 126857228
(3R)-N-methyl-1-pyridin-2-ylpyrrolidin-3-amine
CID 141191344

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine?
The IUPAC name of 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine (CID 144738745) is 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine?
The canonical SMILES for 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine is CN[C@H]1CCN(c2ccc3nccn3n2)C1.Cc1cc(C=O)c(=O)n(-c2ccccc2)c1C.Fc1ccccc1.
What is the InChIKey of 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine?
The InChIKey is CCKYTJOQKCYZKU-QKWFRNNBSA-N. The full InChI is InChI=1S/C14H13NO2.C11H15N5.C6H5F/c1-10-8-12(9-16)14(17)15(11(10)2)13-6-4-3-5-7-13;1-12-9-4-6-15(8-9)11-3-2-10-13-5-7-16(10)14-11;7-6-4-2-1-3-5-6/h3-9H,1-2H3;2-3,5,7,9,12H,4,6,8H2,1H3;1-5H/t;9-;/m.0./s1.
What are the key properties of 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine?
5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine has a molecular weight of 540.64 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-oxo-1-phenylpyridine-3-carbaldehyde;fluorobenzene;(3S)-1-imidazo[1,2-b]pyridazin-6-yl-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 144738745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).