(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C43H48N8O6S — CID 174009689

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174009689) has the molecular formula C43H48N8O6S and a molecular weight of 804.97 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 174009689
• Molecular Formula: C43H48N8O6S
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.34
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@](C)(c2cc(OCCN3CC(C)(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C43H48N8O6S/c1-25(2)43(5,41(55)51-21-30(52)18-33(51)40(54)44-20-27-10-12-28(13-11-27)38-26(3)45-24-58-38)36-19-37(49-57-36)56-15-14-50-22-42(4,23-50)35-17-29-16-32(47-48-39(29)46-35)31-8-6-7-9-34(31)53/h6-13,16-17,19,24-25,30,33,52-53H,14-15,18,20-23H2,1-5H3,(H,44,54)(H,46,48)/t30-,33+,43+/m1/s1
• InChIKey: JCUONTNINIGCJZ-SQHXVOGNSA-N
• XLogP: 5.59
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 174009689) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@](C)(c2cc(OCCN3CC(C)(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JCUONTNINIGCJZ-SQHXVOGNSA-N. The full InChI is InChI=1S/C43H48N8O6S/c1-25(2)43(5,41(55)51-21-30(52)18-33(51)40(54)44-20-27-10-12-28(13-11-27)38-26(3)45-24-58-38)36-19-37(49-57-36)56-15-14-50-22-42(4,23-50)35-17-29-16-32(47-48-39(29)46-35)31-8-6-7-9-34(31)53/h6-13,16-17,19,24-25,30,33,52-53H,14-15,18,20-23H2,1-5H3,(H,44,54)(H,46,48)/t30-,33+,43+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 804.97 g/mol, XLogP of 5.59, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylazetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-2,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174009689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).