(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H61N13O5S — CID 168896641

About (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168896641) has the molecular formula C50H61N13O5S and a molecular weight of 956.19 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168896641
• Molecular Formula: C50H61N13O5S
• Molecular Weight: 956.19 g/mol
• Exact Mass: 955.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)CN2CCC(c3cnc(N4CCC(n5nc(N)c6nnc(-c7ccccc7O)cc65)CC4)nc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C50H61N13O5S/c1-29(31-10-12-33(13-11-31)44-30(2)54-28-69-44)55-47(67)40-22-36(64)26-62(40)48(68)45(50(3,4)5)56-42(66)27-60-18-14-32(15-19-60)34-24-52-49(53-25-34)61-20-16-35(17-21-61)63-39-23-38(37-8-6-7-9-41(37)65)57-58-43(39)46(51)59-63/h6-13,23-25,28-29,32,35-36,40,45,64-65H,14-22,26-27H2,1-5H3,(H2,51,59)(H,55,67)(H,56,66)/t29-,36+,40-,45+/m0/s1
• InChIKey: HOTZGJHVAVUDEK-AMWFSOITSA-N
• XLogP: 5.39
• TPSA: 233.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.19
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168896641) is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)CN2CCC(c3cnc(N4CCC(n5nc(N)c6nnc(-c7ccccc7O)cc65)CC4)nc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is HOTZGJHVAVUDEK-AMWFSOITSA-N. The full InChI is InChI=1S/C50H61N13O5S/c1-29(31-10-12-33(13-11-31)44-30(2)54-28-69-44)55-47(67)40-22-36(64)26-62(40)48(68)45(50(3,4)5)56-42(66)27-60-18-14-32(15-19-60)34-24-52-49(53-25-34)61-20-16-35(17-21-61)63-39-23-38(37-8-6-7-9-41(37)65)57-58-43(39)46(51)59-63/h6-13,23-25,28-29,32,35-36,40,45,64-65H,14-22,26-27H2,1-5H3,(H2,51,59)(H,55,67)(H,56,66)/t29-,36+,40-,45+/m0/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 956.19 g/mol, XLogP of 5.39, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168896641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).