N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C21H16FN5O4S — CID 142772147

IUPACN-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(C#CCO)n3n2)cc1N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H16FN5O4S/c1-31-21-19(27(22)32(29,30)17-7-3-2-4-8-17)12-15(13-24-21)18-9-10-20-23-14-16(6-5-11-28)26(20)25-18/h2-4,7-10,12-14,28H,11H2,1H3
InChIKeyYCGGXADMDYMZJA-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.22
Rot. Bonds5

About N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 142772147) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
PubChem CID142772147
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC NameN-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(C#CCO)n3n2)cc1N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H16FN5O4S/c1-31-21-19(27(22)32(29,30)17-7-3-2-4-8-17)12-15(13-24-21)18-9-10-20-23-14-16(6-5-11-28)26(20)25-18/h2-4,7-10,12-14,28H,11H2,1H3
InChIKeyYCGGXADMDYMZJA-UHFFFAOYSA-N
XLogP2.22
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 142772147) is N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(C#CCO)n3n2)cc1N(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is YCGGXADMDYMZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c1-31-21-19(27(22)32(29,30)17-7-3-2-4-8-17)12-15(13-24-21)18-9-10-20-23-14-16(6-5-11-28)26(20)25-18/h2-4,7-10,12-14,28H,11H2,1H3.
What are the key properties of N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 453.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-[5-[3-(3-hydroxyprop-1-ynyl)imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 142772147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).