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

C47H49N9O6S2 — CID 170350001

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

(2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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 170350001) has the molecular formula C47H49N9O6S2 and a molecular weight of 900.10 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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: (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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: 170350001
• Molecular Formula: C47H49N9O6S2
• Molecular Weight: 900.10 g/mol
• Exact Mass: 899.32
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(Oc3cnc(N4CCC(c5sc6nnc(-c7ccccc7O)cc6c5C)CC4)nc3)no2)C(C)C)cc1
• InChI: InChI=1S/C47H49N9O6S2/c1-25(2)41(46(60)56-23-32(57)18-37(56)44(59)51-27(4)29-10-12-30(13-11-29)43-28(5)50-24-63-43)39-20-40(54-62-39)61-33-21-48-47(49-22-33)55-16-14-31(15-17-55)42-26(3)35-19-36(52-53-45(35)64-42)34-8-6-7-9-38(34)58/h6-13,19-22,24-25,27,31-32,37,41,57-58H,14-18,23H2,1-5H3,(H,51,59)/t27-,32+,37-,41?/m0/s1
• InChIKey: VWDGSJZEWCTBJV-GFQMJYPDSA-N
• XLogP: 8.34
• TPSA: 192.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.10
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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 (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170350001) is (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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 (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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 (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(Oc3cnc(N4CCC(c5sc6nnc(-c7ccccc7O)cc6c5C)CC4)nc3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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 VWDGSJZEWCTBJV-GFQMJYPDSA-N. The full InChI is InChI=1S/C47H49N9O6S2/c1-25(2)41(46(60)56-23-32(57)18-37(56)44(59)51-27(4)29-10-12-30(13-11-29)43-28(5)50-24-63-43)39-20-40(54-62-39)61-33-21-48-47(49-22-33)55-16-14-31(15-17-55)42-26(3)35-19-36(52-53-45(35)64-42)34-8-6-7-9-38(34)58/h6-13,19-22,24-25,27,31-32,37,41,57-58H,14-18,23H2,1-5H3,(H,51,59)/t27-,32+,37-,41?/m0/s1.

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

(2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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 900.10 g/mol, XLogP of 8.34, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-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 170350001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).