(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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C61H75FN12O8S — CID 166139393

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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166139393) has the molecular formula C61H75FN12O8S and a molecular weight of 1155.41 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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166139393
• Molecular Formula: C61H75FN12O8S
• Molecular Weight: 1155.41 g/mol
• Exact Mass: 1154.55
• 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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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(OCCOCCOCCNc2ccc3c(-c4ccccc4CNc4nc(OC5CCCNC5)nc5c(C(C)C)cnn45)nccc3c2)c1
• InChI: InChI=1S/C61H75FN12O8S/c1-37(2)48-34-69-74-54(48)71-59(82-45-11-9-20-63-33-45)72-58(74)67-31-41-10-7-8-12-46(41)51-47-16-15-43(28-39(47)17-21-65-51)64-22-23-79-24-25-80-26-27-81-50-29-40(52-38(3)68-36-83-52)13-14-42(50)32-66-55(76)49-30-44(75)35-73(49)56(77)53(60(4,5)6)70-57(78)61(62)18-19-61/h7-8,10,12-17,21,28-29,34,36-37,44-45,49,53,63-64,75H,9,11,18-20,22-27,30-33,35H2,1-6H3,(H,66,76)(H,70,78)(H,67,71,72)/t44-,45?,49+,53-/m1/s1
• InChIKey: CZQGTGHTLLYVQE-GYNQNXDJSA-N
• XLogP: 7.77
• TPSA: 240.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.41
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 166139393) 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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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(OCCOCCOCCNc2ccc3c(-c4ccccc4CNc4nc(OC5CCCNC5)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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CZQGTGHTLLYVQE-GYNQNXDJSA-N. The full InChI is InChI=1S/C61H75FN12O8S/c1-37(2)48-34-69-74-54(48)71-59(82-45-11-9-20-63-33-45)72-58(74)67-31-41-10-7-8-12-46(41)51-47-16-15-43(28-39(47)17-21-65-51)64-22-23-79-24-25-80-26-27-81-50-29-40(52-38(3)68-36-83-52)13-14-42(50)32-66-55(76)49-30-44(75)35-73(49)56(77)53(60(4,5)6)70-57(78)61(62)18-19-61/h7-8,10,12-17,21,28-29,34,36-37,44-45,49,53,63-64,75H,9,11,18-20,22-27,30-33,35H2,1-6H3,(H,66,76)(H,70,78)(H,67,71,72)/t44-,45?,49+,53-/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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1155.41 g/mol, XLogP of 7.77, 25 rotatable bonds, 6 hydrogen bond donors, and 18 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-[[1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166139393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).