1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid

C44H46N10O5S2 — CID 167520125

IUPAC1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)c3ccc(N4CC(C(=O)O)C4)cc3)n2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C44H46N10O5S2/c1-25-14-38(49-50-40(25)48-43-46-35-6-4-5-7-36(35)60-43)52(3)37-13-12-33(34-21-45-54(26(34)2)24-44-18-27-15-28(19-44)17-29(16-27)20-44)39(47-37)41(55)51-61(58,59)32-10-8-31(9-11-32)53-22-30(23-53)42(56)57/h4-14,21,27-30H,15-20,22-24H2,1-3H3,(H,51,55)(H,56,57)(H,46,48,50)
InChIKeyGRZBRCROAOXGAK-UHFFFAOYSA-N
MW859.05 g/mol
LogP7.33
Rot. Bonds12

About 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid

1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 167520125) has the molecular formula C44H46N10O5S2 and a molecular weight of 859.05 g/mol. Its IUPAC name is 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid
PubChem CID167520125
Molecular FormulaC44H46N10O5S2
Molecular Weight859.05 g/mol
Exact Mass858.31
IUPAC Name1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)c3ccc(N4CC(C(=O)O)C4)cc3)n2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C44H46N10O5S2/c1-25-14-38(49-50-40(25)48-43-46-35-6-4-5-7-36(35)60-43)52(3)37-13-12-33(34-21-45-54(26(34)2)24-44-18-27-15-28(19-44)17-29(16-27)20-44)39(47-37)41(55)51-61(58,59)32-10-8-31(9-11-32)53-22-30(23-53)42(56)57/h4-14,21,27-30H,15-20,22-24H2,1-3H3,(H,51,55)(H,56,57)(H,46,48,50)
InChIKeyGRZBRCROAOXGAK-UHFFFAOYSA-N
XLogP7.33
TPSA188.43 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.05
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 167520292
5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid
CID 175846751
benzyl 2-[3-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]propyl-methylamino]acetate
CID 167520166
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
CID 167520537
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 167089145
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593032
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
CID 176788422
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[3-[2-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593064
7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558431
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
CID 176788323
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 167520844
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide
CID 167520174

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid (CID 167520125) is 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid is Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)c3ccc(N4CC(C(=O)O)C4)cc3)n2)nnc1Nc1nc2ccccc2s1.
What is the InChIKey of 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is GRZBRCROAOXGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N10O5S2/c1-25-14-38(49-50-40(25)48-43-46-35-6-4-5-7-36(35)60-43)52(3)37-13-12-33(34-21-45-54(26(34)2)24-44-18-27-15-28(19-44)17-29(16-27)20-44)39(47-37)41(55)51-61(58,59)32-10-8-31(9-11-32)53-22-30(23-53)42(56)57/h4-14,21,27-30H,15-20,22-24H2,1-3H3,(H,51,55)(H,56,57)(H,46,48,50).
What are the key properties of 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid?
1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 859.05 g/mol, XLogP of 7.33, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carbonyl]sulfamoyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 167520125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).