6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide

C21H22F3N5O5S — CID 171552645

IUPAC6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCC(F)(F)COc1cc(F)cnc1Oc1ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)cn2n1
InChIInChI=1S/C21H22F3N5O5S/c1-20(5-7-35(31,32)8-6-20)27-18(30)14-11-29-16(26-14)3-4-17(28-29)34-19-15(9-13(22)10-25-19)33-12-21(2,23)24/h3-4,9-11H,5-8,12H2,1-2H3,(H,27,30)
InChIKeyHWUSHBOXQMNXTE-UHFFFAOYSA-N
MW513.50 g/mol
LogP2.79
Rot. Bonds7

About 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide

6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 171552645) has the molecular formula C21H22F3N5O5S and a molecular weight of 513.50 g/mol. Its IUPAC name is 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID171552645
Molecular FormulaC21H22F3N5O5S
Molecular Weight513.50 g/mol
Exact Mass513.13
IUPAC Name6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCC(F)(F)COc1cc(F)cnc1Oc1ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)cn2n1
InChIInChI=1S/C21H22F3N5O5S/c1-20(5-7-35(31,32)8-6-20)27-18(30)14-11-29-16(26-14)3-4-17(28-29)34-19-15(9-13(22)10-25-19)33-12-21(2,23)24/h3-4,9-11H,5-8,12H2,1-2H3,(H,27,30)
InChIKeyHWUSHBOXQMNXTE-UHFFFAOYSA-N
XLogP2.79
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide (CID 171552645) is 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide is CC(F)(F)COc1cc(F)cnc1Oc1ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)cn2n1.
What is the InChIKey of 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is HWUSHBOXQMNXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O5S/c1-20(5-7-35(31,32)8-6-20)27-18(30)14-11-29-16(26-14)3-4-17(28-29)34-19-15(9-13(22)10-25-19)33-12-21(2,23)24/h3-4,9-11H,5-8,12H2,1-2H3,(H,27,30).
What are the key properties of 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide?
6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,2-difluoropropoxy)-5-fluoro-2-pyridinyl]oxy]-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 171552645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).