2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide

C42H48N10O5S — CID 166643406

About 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide

2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide (PubChem CID 166643406) has the molecular formula C42H48N10O5S and a molecular weight of 804.98 g/mol. Its IUPAC name is 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide
• PubChem CID: 166643406
• Molecular Formula: C42H48N10O5S
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.35
• IUPAC Name: 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2ccnc(N3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H48N10O5S/c1-25-36(58-24-46-25)27-11-9-26(10-12-27)22-45-40(56)33-20-29(53)23-52(33)41(57)37(42(2,3)4)47-39(55)28-13-14-44-35(19-28)51-17-15-50(16-18-51)32-21-31(48-49-38(32)43)30-7-5-6-8-34(30)54/h5-14,19,21,24,29,33,37,53-54H,15-18,20,22-23H2,1-4H3,(H2,43,49)(H,45,56)(H,47,55)/t29-,33+,37?/m1/s1
• InChIKey: IPAUAZODZYTUGQ-RMUJCTHNSA-N
• XLogP: 4.01
• TPSA: 203.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide?

The IUPAC name of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide (CID 166643406) is 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide.

What is the SMILES notation for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide?

The canonical SMILES for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2ccnc(N3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c2)C(C)(C)C)cc1.

What is the InChIKey of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide?

The InChIKey is IPAUAZODZYTUGQ-RMUJCTHNSA-N. The full InChI is InChI=1S/C42H48N10O5S/c1-25-36(58-24-46-25)27-11-9-26(10-12-27)22-45-40(56)33-20-29(53)23-52(33)41(57)37(42(2,3)4)47-39(55)28-13-14-44-35(19-28)51-17-15-50(16-18-51)32-21-31(48-49-38(32)43)30-7-5-6-8-34(30)54/h5-14,19,21,24,29,33,37,53-54H,15-18,20,22-23H2,1-4H3,(H2,43,49)(H,45,56)(H,47,55)/t29-,33+,37?/m1/s1.

What are the key properties of 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide?

2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide has a molecular weight of 804.98 g/mol, XLogP of 4.01, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[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]pyridine-4-carboxamide is sourced from PubChem (CID 166643406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).