N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide

C24H27N5O4S2 — CID 135217233

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5cccs5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C24H27N5O4S2/c1-15-12-19(28-10-9-18(14-28)27-35(30,31)22-6-5-11-34-22)24-25-16(2)23(29(24)26-15)17-7-8-20(32-3)21(13-17)33-4/h5-8,11-13,18,27H,9-10,14H2,1-4H3/t18-/m1/s1
InChIKeyBQCJOFKDDFBTIF-GOSISDBHSA-N
MW513.65 g/mol
LogP3.65
Rot. Bonds7

About N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide (PubChem CID 135217233) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
PubChem CID135217233
Molecular FormulaC24H27N5O4S2
Molecular Weight513.65 g/mol
Exact Mass513.15
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5cccs5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C24H27N5O4S2/c1-15-12-19(28-10-9-18(14-28)27-35(30,31)22-6-5-11-34-22)24-25-16(2)23(29(24)26-15)17-7-8-20(32-3)21(13-17)33-4/h5-8,11-13,18,27H,9-10,14H2,1-4H3/t18-/m1/s1
InChIKeyBQCJOFKDDFBTIF-GOSISDBHSA-N
XLogP3.65
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide (CID 135217233) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5cccs5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
The InChIKey is BQCJOFKDDFBTIF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-15-12-19(28-10-9-18(14-28)27-35(30,31)22-6-5-11-34-22)24-25-16(2)23(29(24)26-15)17-7-8-20(32-3)21(13-17)33-4/h5-8,11-13,18,27H,9-10,14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 513.65 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 135217233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).