6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide

C75H88N14O10S3 — CID 176766641

About 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide

6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide (PubChem CID 176766641) has the molecular formula C75H88N14O10S3 and a molecular weight of 1441.82 g/mol. Its IUPAC name is 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide
• PubChem CID: 176766641
• Molecular Formula: C75H88N14O10S3
• Molecular Weight: 1441.82 g/mol
• Exact Mass: 1440.60
• IUPAC Name: 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide
• SMILES: Cc1cc(C(=O)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN4CCOCC4)(C6)C5)c3C)c(C(=O)NS(=O)(=O)c3ccc(N4CC(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)C4)cc3)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C75H88N14O10S3/c1-44-30-58(83-84-65(44)82-70-80-56-12-10-11-13-60(56)101-70)62(91)57-23-22-54(55-32-77-89(47(55)4)42-74-37-72(8)36-73(9,38-74)40-75(39-72,41-74)99-29-26-86-24-27-98-28-25-86)61(79-57)68(94)85-102(96,97)53-20-18-51(19-21-53)87-33-50(34-87)66(92)81-64(71(5,6)7)69(95)88-35-52(90)31-59(88)67(93)78-45(2)48-14-16-49(17-15-48)63-46(3)76-43-100-63/h10-23,30,32,43,45,50,52,59,64,90H,24-29,31,33-42H2,1-9H3,(H,78,93)(H,81,92)(H,85,94)(H,80,82,84)/t45-,52-,59+,64-,72?,73?,74?,75?/m1/s1
• InChIKey: RLAZUMMHSZDHQT-ASFKXJJQSA-N
• XLogP: 9.76
• TPSA: 298.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.82
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide?

The IUPAC name of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide (CID 176766641) is 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide is Cc1cc(C(=O)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN4CCOCC4)(C6)C5)c3C)c(C(=O)NS(=O)(=O)c3ccc(N4CC(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)C4)cc3)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide?

The InChIKey is RLAZUMMHSZDHQT-ASFKXJJQSA-N. The full InChI is InChI=1S/C75H88N14O10S3/c1-44-30-58(83-84-65(44)82-70-80-56-12-10-11-13-60(56)101-70)62(91)57-23-22-54(55-32-77-89(47(55)4)42-74-37-72(8)36-73(9,38-74)40-75(39-72,41-74)99-29-26-86-24-27-98-28-25-86)61(79-57)68(94)85-102(96,97)53-20-18-51(19-21-53)87-33-50(34-87)66(92)81-64(71(5,6)7)69(95)88-35-52(90)31-59(88)67(93)78-45(2)48-14-16-49(17-15-48)63-46(3)76-43-100-63/h10-23,30,32,43,45,50,52,59,64,90H,24-29,31,33-42H2,1-9H3,(H,78,93)(H,81,92)(H,85,94)(H,80,82,84)/t45-,52-,59+,64-,72?,73?,74?,75?/m1/s1.

What are the key properties of 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide?

6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide has a molecular weight of 1441.82 g/mol, XLogP of 9.76, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazine-3-carbonyl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]phenyl]sulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176766641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).