4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide

C27H28N6O4S — CID 142400783

IUPAC4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C#N)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H28N6O4S/c1-17-13-23(32-12-11-21(16-32)31-38(34,35)22-8-5-19(15-28)6-9-22)27-29-18(2)26(33(27)30-17)20-7-10-24(36-3)25(14-20)37-4/h5-10,13-14,21,31H,11-12,16H2,1-4H3
InChIKeyGNQOTVAGSQFTNG-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.46
Rot. Bonds7

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

4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 142400783) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID142400783
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C#N)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H28N6O4S/c1-17-13-23(32-12-11-21(16-32)31-38(34,35)22-8-5-19(15-28)6-9-22)27-29-18(2)26(33(27)30-17)20-7-10-24(36-3)25(14-20)37-4/h5-10,13-14,21,31H,11-12,16H2,1-4H3
InChIKeyGNQOTVAGSQFTNG-UHFFFAOYSA-N
XLogP3.46
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[[3-(4-Methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
CID 44530410
8-(2,5-Dihydropyrrol-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazine
CID 135207494
cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217160
benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217161
(3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217162
8-(3,3-Difluoropyrrolidin-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazine
CID 135217183
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217192
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 135217198
4-cyano-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 135217199
4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 135217200
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-acetamide
CID 135217202
Phenyl (R)-(1-(3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl)pyrrolidin-3-yl)carbamate
CID 135217203

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 142400783) is 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide is COc1ccc(-c2c(C)nc3c(N4CCC(NS(=O)(=O)c5ccc(C#N)cc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is GNQOTVAGSQFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-17-13-23(32-12-11-21(16-32)31-38(34,35)22-8-5-19(15-28)6-9-22)27-29-18(2)26(33(27)30-17)20-7-10-24(36-3)25(14-20)37-4/h5-10,13-14,21,31H,11-12,16H2,1-4H3.
What are the key properties of 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide?
4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 532.63 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 142400783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).