N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

C24H22FN5O3S — CID 90152169

IUPACN-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(C#CC(C)(C)C)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O3S/c1-24(2,3)12-11-18-15-26-22-10-9-20(28-30(18)22)16-13-21(23(33-4)27-14-16)29-34(31,32)19-7-5-17(25)6-8-19/h5-10,13-15,29H,1-4H3
InChIKeyJUFQIDNHYMZPOB-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.14
Rot. Bonds5

About N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 90152169) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID90152169
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC NameN-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(C#CC(C)(C)C)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22FN5O3S/c1-24(2,3)12-11-18-15-26-22-10-9-20(28-30(18)22)16-13-21(23(33-4)27-14-16)29-34(31,32)19-7-5-17(25)6-8-19/h5-10,13-15,29H,1-4H3
InChIKeyJUFQIDNHYMZPOB-UHFFFAOYSA-N
XLogP4.14
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[2-methoxy-5-(3-prop-1-ynylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 74763475
N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 86718338
N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]pyridine-3-sulfonamide
CID 74763247
2,4-difluoro-N-[2-methoxy-5-[7-(3-methylbut-1-ynyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-3-pyridinyl]benzenesulfonamide
CID 90152128
N-[5-(7-azidoimidazo[1,2-b][1,2,4]triazin-2-yl)-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 74763628
N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 134368297
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 90030487
N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 90347334
3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea
CID 122184242
2,4-difluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyridin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 74763398
N-[5-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 74763474
N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 142772147

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 90152169) is N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is COc1ncc(-c2ccc3ncc(C#CC(C)(C)C)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is JUFQIDNHYMZPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-24(2,3)12-11-18-15-26-22-10-9-20(28-30(18)22)16-13-21(23(33-4)27-14-16)29-34(31,32)19-7-5-17(25)6-8-19/h5-10,13-15,29H,1-4H3.
What are the key properties of N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 479.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3,3-dimethylbut-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90152169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).