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

C41H44N8O6S — CID 170680549

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170680549) has the molecular formula C41H44N8O6S and a molecular weight of 776.92 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170680549
• Molecular Formula: C41H44N8O6S
• Molecular Weight: 776.92 g/mol
• Exact Mass: 776.31
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@@H](c2cc(OCCN3CC(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C41H44N8O6S/c1-23(2)37(41(53)49-21-29(50)16-33(49)40(52)42-18-25-8-10-26(11-9-25)38-24(3)43-22-56-38)35-17-36(47-55-35)54-13-12-48-19-28(20-48)31-14-27-15-32(45-46-39(27)44-31)30-6-4-5-7-34(30)51/h4-11,14-15,17,22-23,28-29,33,37,50-51H,12-13,16,18-21H2,1-3H3,(H,42,52)(H,44,46)/t29-,33+,37-/m1/s1
• InChIKey: STGBVXAHIWJXAP-MQUNAXSRSA-N
• XLogP: 5.25
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.92
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170680549) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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@@H](c2cc(OCCN3CC(c4cc5cc(-c6ccccc6O)nnc5[nH]4)C3)no2)C(C)C)cc1.

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

The InChIKey is STGBVXAHIWJXAP-MQUNAXSRSA-N. The full InChI is InChI=1S/C41H44N8O6S/c1-23(2)37(41(53)49-21-29(50)16-33(49)40(52)42-18-25-8-10-26(11-9-25)38-24(3)43-22-56-38)35-17-36(47-55-35)54-13-12-48-19-28(20-48)31-14-27-15-32(45-46-39(27)44-31)30-6-4-5-7-34(30)51/h4-11,14-15,17,22-23,28-29,33,37,50-51H,12-13,16,18-21H2,1-3H3,(H,42,52)(H,44,46)/t29-,33+,37-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 776.92 g/mol, XLogP of 5.25, 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-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).