(2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide

C60H75FN12O7S — CID 166139414

About (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166139414) has the molecular formula C60H75FN12O7S and a molecular weight of 1127.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166139414
• Molecular Formula: C60H75FN12O7S
• Molecular Weight: 1127.40 g/mol
• Exact Mass: 1126.56
• IUPAC Name: (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCF)C(C)(C)C)c(OCCOCCNc2ccc3c(-c4ccccc4CNc4nc(O[C@@H]5CCCNC5)nc5c(C(C)C)cnn45)nccc3c2)c1
• InChI: InChI=1S/C60H75FN12O7S/c1-37(2)48-34-68-73-55(48)70-59(80-45-13-11-22-62-33-45)71-58(73)66-31-41-12-7-8-14-46(41)52-47-19-18-43(28-39(47)20-23-64-52)63-24-25-78-26-27-79-50-29-40(53-38(3)67-36-81-53)16-17-42(50)32-65-56(76)49-30-44(74)35-72(49)57(77)54(60(4,5)6)69-51(75)15-9-10-21-61/h7-8,12,14,16-20,23,28-29,34,36-37,44-45,49,54,62-63,74H,9-11,13,15,21-22,24-27,30-33,35H2,1-6H3,(H,65,76)(H,69,75)(H,66,70,71)/t44-,45-,49+,54-/m1/s1
• InChIKey: FYCODYBVHYHDMR-WIDCFSHRSA-N
• XLogP: 8.39
• TPSA: 231.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.40
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide (CID 166139414) is (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCF)C(C)(C)C)c(OCCOCCNc2ccc3c(-c4ccccc4CNc4nc(O[C@@H]5CCCNC5)nc5c(C(C)C)cnn45)nccc3c2)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FYCODYBVHYHDMR-WIDCFSHRSA-N. The full InChI is InChI=1S/C60H75FN12O7S/c1-37(2)48-34-68-73-55(48)70-59(80-45-13-11-22-62-33-45)71-58(73)66-31-41-12-7-8-14-46(41)52-47-19-18-43(28-39(47)20-23-64-52)63-24-25-78-26-27-79-50-29-40(53-38(3)67-36-81-53)16-17-42(50)32-65-56(76)49-30-44(74)35-72(49)57(77)54(60(4,5)6)69-51(75)15-9-10-21-61/h7-8,12,14,16-20,23,28-29,34,36-37,44-45,49,54,62-63,74H,9-11,13,15,21-22,24-27,30-33,35H2,1-6H3,(H,65,76)(H,69,75)(H,66,70,71)/t44-,45-,49+,54-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1127.40 g/mol, XLogP of 8.39, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-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]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166139414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).