N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C20H13F2N5O3S — CID 74762970

IUPACN-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESC#Cc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)nn12
InChIInChI=1S/C20H13F2N5O3S/c1-3-14-11-23-19-7-5-16(25-27(14)19)12-8-17(20(30-2)24-10-12)26-31(28,29)18-6-4-13(21)9-15(18)22/h1,4-11,26H,2H3
InChIKeyYNRZEUDTUOVANK-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.86
Rot. Bonds5

About N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 74762970) has the molecular formula C20H13F2N5O3S and a molecular weight of 441.42 g/mol. Its IUPAC name is N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID74762970
Molecular FormulaC20H13F2N5O3S
Molecular Weight441.42 g/mol
Exact Mass441.07
IUPAC NameN-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESC#Cc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)nn12
InChIInChI=1S/C20H13F2N5O3S/c1-3-14-11-23-19-7-5-16(25-27(14)19)12-8-17(20(30-2)24-10-12)26-31(28,29)18-6-4-13(21)9-15(18)22/h1,4-11,26H,2H3
InChIKeyYNRZEUDTUOVANK-UHFFFAOYSA-N
XLogP2.86
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 74762970) is N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is C#Cc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)nn12.
What is the InChIKey of N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is YNRZEUDTUOVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O3S/c1-3-14-11-23-19-7-5-16(25-27(14)19)12-8-17(20(30-2)24-10-12)26-31(28,29)18-6-4-13(21)9-15(18)22/h1,4-11,26H,2H3.
What are the key properties of N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 441.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 74762970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).