2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide

C35H43ClN10O4S2 — CID 166643412

About 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide

2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 166643412) has the molecular formula C35H43ClN10O4S2 and a molecular weight of 767.38 g/mol. Its IUPAC name is 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 166643412
• Molecular Formula: C35H43ClN10O4S2
• Molecular Weight: 767.38 g/mol
• Exact Mass: 766.26
• IUPAC Name: 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2csc(N3CCN(c4cc(Cl)nnc4N)CC3)n2)C(C)(C)C)cc1
• InChI: InChI=1S/C35H43ClN10O4S2/c1-19(21-6-8-22(9-7-21)28-20(2)38-18-52-28)39-32(49)26-14-23(47)16-46(26)33(50)29(35(3,4)5)41-31(48)24-17-51-34(40-24)45-12-10-44(11-13-45)25-15-27(36)42-43-30(25)37/h6-9,15,17-19,23,26,29,47H,10-14,16H2,1-5H3,(H2,37,43)(H,39,49)(H,41,48)/t19?,23-,26+,29?/m1/s1
• InChIKey: NTTMDKLFKMPVEU-RULMIPSHSA-N
• XLogP: 3.91
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.38
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide (CID 166643412) is 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2csc(N3CCN(c4cc(Cl)nnc4N)CC3)n2)C(C)(C)C)cc1.

What is the InChIKey of 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is NTTMDKLFKMPVEU-RULMIPSHSA-N. The full InChI is InChI=1S/C35H43ClN10O4S2/c1-19(21-6-8-22(9-7-21)28-20(2)38-18-52-28)39-32(49)26-14-23(47)16-46(26)33(50)29(35(3,4)5)41-31(48)24-17-51-34(40-24)45-12-10-44(11-13-45)25-15-27(36)42-43-30(25)37/h6-9,15,17-19,23,26,29,47H,10-14,16H2,1-5H3,(H2,37,43)(H,39,49)(H,41,48)/t19?,23-,26+,29?/m1/s1.

What are the key properties of 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide?

2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 767.38 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166643412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).