(2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H59N9O8S — CID 139546054

About (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139546054) has the molecular formula C53H59N9O8S and a molecular weight of 982.18 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139546054
• Molecular Formula: C53H59N9O8S
• Molecular Weight: 982.18 g/mol
• Exact Mass: 981.42
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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@@H](c2cc(OCCN3CCC(OC4CC(Oc5cc(C#Cc6cc(-c7ccccc7O)nnc6N)ccn5)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C53H59N9O8S/c1-31(2)49(53(66)62-29-38(63)25-44(62)52(65)57-32(3)35-11-13-36(14-12-35)50-33(4)56-30-71-50)46-28-48(60-70-46)67-22-21-61-19-16-39(17-20-61)68-40-26-41(27-40)69-47-23-34(15-18-55-47)9-10-37-24-43(58-59-51(37)54)42-7-5-6-8-45(42)64/h5-8,11-15,18,23-24,28,30-32,38-41,44,49,63-64H,16-17,19-22,25-27,29H2,1-4H3,(H2,54,59)(H,57,65)/t32-,38+,40?,41?,44-,49+/m0/s1
• InChIKey: FQZLCPPCSFCVSN-YJIJAZTPSA-N
• XLogP: 6.69
• TPSA: 224.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.18
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139546054) is (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-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@@H](c2cc(OCCN3CCC(OC4CC(Oc5cc(C#Cc6cc(-c7ccccc7O)nnc6N)ccn5)C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FQZLCPPCSFCVSN-YJIJAZTPSA-N. The full InChI is InChI=1S/C53H59N9O8S/c1-31(2)49(53(66)62-29-38(63)25-44(62)52(65)57-32(3)35-11-13-36(14-12-35)50-33(4)56-30-71-50)46-28-48(60-70-46)67-22-21-61-19-16-39(17-20-61)68-40-26-41(27-40)69-47-23-34(15-18-55-47)9-10-37-24-43(58-59-51(37)54)42-7-5-6-8-45(42)64/h5-8,11-15,18,23-24,28,30-32,38-41,44,49,63-64H,16-17,19-22,25-27,29H2,1-4H3,(H2,54,59)(H,57,65)/t32-,38+,40?,41?,44-,49+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 982.18 g/mol, XLogP of 6.69, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139546054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).