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

C44H50N8O6S — CID 175961725

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

4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175961725) has the molecular formula C44H50N8O6S and a molecular weight of 819.00 g/mol. Its IUPAC name is 4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175961725
• Molecular Formula: C44H50N8O6S
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.36
• IUPAC Name: 4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2CC(O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(c4cc5nnc(-c6ccccc6O)cc5[nH]4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C44H50N8O6S/c1-25(2)41(44(56)52-23-31(53)19-37(52)43(55)46-26(3)28-9-11-30(12-10-28)42-27(4)45-24-59-42)39-22-40(50-58-39)57-18-17-51-15-13-29(14-16-51)33-20-36-35(47-33)21-34(48-49-36)32-7-5-6-8-38(32)54/h5-12,20-22,24-26,29,31,37,41,47,53-54H,13-19,23H2,1-4H3,(H,46,55)/t26-,31?,37?,41+/m0/s1
• InChIKey: MGAVNAFYQJNYRC-DNFODKAESA-N
• XLogP: 6.59
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175961725) is 4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2CC(O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(c4cc5nnc(-c6ccccc6O)cc5[nH]4)CC3)no2)C(C)C)cc1.

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

The InChIKey is MGAVNAFYQJNYRC-DNFODKAESA-N. The full InChI is InChI=1S/C44H50N8O6S/c1-25(2)41(44(56)52-23-31(53)19-37(52)43(55)46-26(3)28-9-11-30(12-10-28)42-27(4)45-24-59-42)39-22-40(50-58-39)57-18-17-51-15-13-29(14-16-51)33-20-36-35(47-33)21-34(48-49-36)32-7-5-6-8-38(32)54/h5-12,20-22,24-26,29,31,37,41,47,53-54H,13-19,23H2,1-4H3,(H,46,55)/t26-,31?,37?,41+/m0/s1.

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

4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 819.00 g/mol, XLogP of 6.59, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[(2R)-2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175961725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).