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

C53H59N9O5S2 — CID 175964128

About 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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 175964128) has the molecular formula C53H59N9O5S2 and a molecular weight of 966.25 g/mol. Its IUPAC name is 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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: 175964128
• Molecular Formula: C53H59N9O5S2
• Molecular Weight: 966.25 g/mol
• Exact Mass: 965.41
• IUPAC Name: 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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(C3CCC(c4cnc(N5CCC(c6sc7nnc(-c8ccccc8O)cc7c6C)CC5)nc4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C53H59N9O5S2/c1-29(2)47(52(66)62-27-39(63)22-44(62)50(65)57-31(4)33-10-16-36(17-11-33)49-32(5)56-28-68-49)46-24-42(60-67-46)35-14-12-34(13-15-35)38-25-54-53(55-26-38)61-20-18-37(19-21-61)48-30(3)41-23-43(58-59-51(41)69-48)40-8-6-7-9-45(40)64/h6-11,16-17,23-26,28-29,31,34-35,37,39,44,47,63-64H,12-15,18-22,27H2,1-5H3,(H,57,65)/t31-,34?,35?,39?,44?,47+/m0/s1
• InChIKey: ZCRRWYZCFJMWGV-VEYHVYDHSA-N
• XLogP: 9.99
• TPSA: 183.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.25
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175964128) is 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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(C3CCC(c4cnc(N5CCC(c6sc7nnc(-c8ccccc8O)cc7c6C)CC5)nc4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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 ZCRRWYZCFJMWGV-VEYHVYDHSA-N. The full InChI is InChI=1S/C53H59N9O5S2/c1-29(2)47(52(66)62-27-39(63)22-44(62)50(65)57-31(4)33-10-16-36(17-11-33)49-32(5)56-28-68-49)46-24-42(60-67-46)35-14-12-34(13-15-35)38-25-54-53(55-26-38)61-20-18-37(19-21-61)48-30(3)41-23-43(58-59-51(41)69-48)40-8-6-7-9-45(40)64/h6-11,16-17,23-26,28-29,31,34-35,37,39,44,47,63-64H,12-15,18-22,27H2,1-5H3,(H,57,65)/t31-,34?,35?,39?,44?,47+/m0/s1.

What are the key properties of 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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 966.25 g/mol, XLogP of 9.99, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[(2R)-2-[3-[4-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexyl]-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 175964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).