4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide

C25H20F4N6O3S — CID 74763179

IUPAC4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(C#CC4CNCC4C(F)(F)F)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N6O3S/c1-38-24-22(34-39(36,37)19-6-3-17(26)4-7-19)10-16(12-32-24)21-8-9-23-31-13-18(35(23)33-21)5-2-15-11-30-14-20(15)25(27,28)29/h3-4,6-10,12-13,15,20,30,34H,11,14H2,1H3
InChIKeyARGSASXCWYSTSL-UHFFFAOYSA-N
MW560.53 g/mol
LogP3.49
Rot. Bonds5

About 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide

4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 74763179) has the molecular formula C25H20F4N6O3S and a molecular weight of 560.53 g/mol. Its IUPAC name is 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID74763179
Molecular FormulaC25H20F4N6O3S
Molecular Weight560.53 g/mol
Exact Mass560.13
IUPAC Name4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(C#CC4CNCC4C(F)(F)F)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N6O3S/c1-38-24-22(34-39(36,37)19-6-3-17(26)4-7-19)10-16(12-32-24)21-8-9-23-31-13-18(35(23)33-21)5-2-15-11-30-14-20(15)25(27,28)29/h3-4,6-10,12-13,15,20,30,34H,11,14H2,1H3
InChIKeyARGSASXCWYSTSL-UHFFFAOYSA-N
XLogP3.49
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 74763179) is 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(C#CC4CNCC4C(F)(F)F)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ARGSASXCWYSTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O3S/c1-38-24-22(34-39(36,37)19-6-3-17(26)4-7-19)10-16(12-32-24)21-8-9-23-31-13-18(35(23)33-21)5-2-15-11-30-14-20(15)25(27,28)29/h3-4,6-10,12-13,15,20,30,34H,11,14H2,1H3.
What are the key properties of 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?
4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 560.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-methoxy-5-[3-[2-[4-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 74763179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).