(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C67H87FN12O11S — CID 166139465

About (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166139465) has the molecular formula C67H87FN12O11S and a molecular weight of 1287.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166139465
• Molecular Formula: C67H87FN12O11S
• Molecular Weight: 1287.57 g/mol
• Exact Mass: 1286.63
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCOCCOCCOCCOCCNc2ccc3c(-c4ccccc4CNc4nc(O[C@@H]5CCCNC5)nc5c(C(C)C)cnn45)nccc3c2)c1
• InChI: InChI=1S/C67H87FN12O11S/c1-43(2)54-40-75-80-60(54)77-65(91-51-11-9-20-69-39-51)78-64(80)73-37-47-10-7-8-12-52(47)57-53-16-15-49(34-45(53)17-21-71-57)70-22-23-85-24-25-86-26-27-87-28-29-88-30-31-89-32-33-90-56-35-46(58-44(3)74-42-92-58)13-14-48(56)38-72-61(82)55-36-50(81)41-79(55)62(83)59(66(4,5)6)76-63(84)67(68)18-19-67/h7-8,10,12-17,21,34-35,40,42-43,50-51,55,59,69-70,81H,9,11,18-20,22-33,36-39,41H2,1-6H3,(H,72,82)(H,76,84)(H,73,77,78)/t50-,51-,55+,59-/m1/s1
• InChIKey: YMNCCQFSSOSMIX-OAWWXKFFSA-N
• XLogP: 7.82
• TPSA: 268.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1287.57
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 166139465) is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCOCCOCCOCCOCCNc2ccc3c(-c4ccccc4CNc4nc(O[C@@H]5CCCNC5)nc5c(C(C)C)cnn45)nccc3c2)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YMNCCQFSSOSMIX-OAWWXKFFSA-N. The full InChI is InChI=1S/C67H87FN12O11S/c1-43(2)54-40-75-80-60(54)77-65(91-51-11-9-20-69-39-51)78-64(80)73-37-47-10-7-8-12-52(47)57-53-16-15-49(34-45(53)17-21-71-57)70-22-23-85-24-25-86-26-27-87-28-29-88-30-31-89-32-33-90-56-35-46(58-44(3)74-42-92-58)13-14-48(56)38-72-61(82)55-36-50(81)41-79(55)62(83)59(66(4,5)6)76-63(84)67(68)18-19-67/h7-8,10,12-17,21,34-35,40,42-43,50-51,55,59,69-70,81H,9,11,18-20,22-33,36-39,41H2,1-6H3,(H,72,82)(H,76,84)(H,73,77,78)/t50-,51-,55+,59-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1287.57 g/mol, XLogP of 7.82, 34 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[2-[2-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166139465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).