6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C43H50N10O5S — CID 166643586

About 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide

6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 166643586) has the molecular formula C43H50N10O5S and a molecular weight of 819.01 g/mol. Its IUPAC name is 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 166643586
• Molecular Formula: C43H50N10O5S
• Molecular Weight: 819.01 g/mol
• Exact Mass: 818.37
• IUPAC Name: 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2cccc(N3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)n2)C(C)(C)C)cc1
• InChI: InChI=1S/C43H50N10O5S/c1-25(27-13-15-28(16-14-27)37-26(2)45-24-59-37)46-41(57)34-21-29(54)23-53(34)42(58)38(43(3,4)5)48-40(56)31-10-8-12-36(47-31)52-19-17-51(18-20-52)33-22-32(49-50-39(33)44)30-9-6-7-11-35(30)55/h6-16,22,24-25,29,34,38,54-55H,17-21,23H2,1-5H3,(H2,44,50)(H,46,57)(H,48,56)/t25-,29+,34-,38?/m0/s1
• InChIKey: CPUGPFMQNPPUFH-LWPKROLYSA-N
• XLogP: 4.57
• TPSA: 203.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.01
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 166643586) is 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)c2cccc(N3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)n2)C(C)(C)C)cc1.

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

The InChIKey is CPUGPFMQNPPUFH-LWPKROLYSA-N. The full InChI is InChI=1S/C43H50N10O5S/c1-25(27-13-15-28(16-14-27)37-26(2)45-24-59-37)46-41(57)34-21-29(54)23-53(34)42(58)38(43(3,4)5)48-40(56)31-10-8-12-36(47-31)52-19-17-51(18-20-52)33-22-32(49-50-39(33)44)30-9-6-7-11-35(30)55/h6-16,22,24-25,29,34,38,54-55H,17-21,23H2,1-5H3,(H2,44,50)(H,46,57)(H,48,56)/t25-,29+,34-,38?/m0/s1.

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

6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 819.01 g/mol, XLogP of 4.57, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166643586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).