N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C22H28N6O3S — CID 135217252

IUPACN-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(S(=O)(=O)N(C)C)c4)c(C)nc23)C1
InChIInChI=1S/C22H28N6O3S/c1-14-11-20(27-10-9-18(13-27)24-16(3)29)22-23-15(2)21(28(22)25-14)17-7-6-8-19(12-17)32(30,31)26(4)5/h6-8,11-12,18H,9-10,13H2,1-5H3,(H,24,29)/t18-/m1/s1
InChIKeyLCMGJOQBONFCFR-GOSISDBHSA-N
MW456.57 g/mol
LogP1.98
Rot. Bonds5

About N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217252) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217252
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC NameN-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(S(=O)(=O)N(C)C)c4)c(C)nc23)C1
InChIInChI=1S/C22H28N6O3S/c1-14-11-20(27-10-9-18(13-27)24-16(3)29)22-23-15(2)21(28(22)25-14)17-7-6-8-19(12-17)32(30,31)26(4)5/h6-8,11-12,18H,9-10,13H2,1-5H3,(H,24,29)/t18-/m1/s1
InChIKeyLCMGJOQBONFCFR-GOSISDBHSA-N
XLogP1.98
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217252) is N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(S(=O)(=O)N(C)C)c4)c(C)nc23)C1.
What is the InChIKey of N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is LCMGJOQBONFCFR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-14-11-20(27-10-9-18(13-27)24-16(3)29)22-23-15(2)21(28(22)25-14)17-7-6-8-19(12-17)32(30,31)26(4)5/h6-8,11-12,18H,9-10,13H2,1-5H3,(H,24,29)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).