(2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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

C61H75N13O7S — CID 170181639

About (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 170181639) has the molecular formula C61H75N13O7S and a molecular weight of 1134.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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: 170181639
• Molecular Formula: C61H75N13O7S
• Molecular Weight: 1134.42 g/mol
• Exact Mass: 1133.56
• IUPAC Name: (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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(c2cc(N3CCC(CN4CCC(OC5CC(Oc6cc(N7CCC(n8nc(N)c9nnc(-c%10ccccc%10O)cc98)CC7)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C61H75N13O7S/c1-36(2)56(61(78)73-34-44(75)28-51(73)60(77)65-37(3)40-9-11-41(12-10-40)58-38(4)64-35-82-58)53-32-54(69-81-53)72-23-14-39(15-24-72)33-70-21-18-45(19-22-70)79-46-29-47(30-46)80-55-27-43(13-20-63-55)71-25-16-42(17-26-71)74-50-31-49(48-7-5-6-8-52(48)76)66-67-57(50)59(62)68-74/h5-13,20,27,31-32,35-37,39,42,44-47,51,56,75-76H,14-19,21-26,28-30,33-34H2,1-4H3,(H2,62,68)(H,65,77)/t37-,44+,46?,47?,51-,56?/m0/s1
• InChIKey: BXWJNSOCPDFIRG-WEESBIOISA-N
• XLogP: 8.32
• TPSA: 239.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.42
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 170181639) is (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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(c2cc(N3CCC(CN4CCC(OC5CC(Oc6cc(N7CCC(n8nc(N)c9nnc(-c%10ccccc%10O)cc98)CC7)ccn6)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 BXWJNSOCPDFIRG-WEESBIOISA-N. The full InChI is InChI=1S/C61H75N13O7S/c1-36(2)56(61(78)73-34-44(75)28-51(73)60(77)65-37(3)40-9-11-41(12-10-40)58-38(4)64-35-82-58)53-32-54(69-81-53)72-23-14-39(15-24-72)33-70-21-18-45(19-22-70)79-46-29-47(30-46)80-55-27-43(13-20-63-55)71-25-16-42(17-26-71)74-50-31-49(48-7-5-6-8-52(48)76)66-67-57(50)59(62)68-74/h5-13,20,27,31-32,35-37,39,42,44-47,51,56,75-76H,14-19,21-26,28-30,33-34H2,1-4H3,(H2,62,68)(H,65,77)/t37-,44+,46?,47?,51-,56?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 1134.42 g/mol, XLogP of 8.32, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[4-[[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-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 170181639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).