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

C68H88FN15O5S — CID 166139408

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

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166139408) has the molecular formula C68H88FN15O5S and a molecular weight of 1246.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166139408
• Molecular Formula: C68H88FN15O5S
• Molecular Weight: 1246.62 g/mol
• Exact Mass: 1245.68
• IUPAC Name: (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCN2CCC(N3CCC(CNc4ccc5c(-c6ccccc6CNc6nc(N[C@@H]7CCCNC7)nc7c(C(C)C)cnn67)nccc5c4)CC3)CC2)c1
• InChI: InChI=1S/C68H88FN15O5S/c1-42(2)55-39-76-84-61(55)79-65(77-50-11-9-24-70-38-50)80-66(84)74-36-47-10-7-8-12-53(47)58-54-16-15-49(32-45(54)17-25-71-58)72-35-44-18-28-82(29-19-44)51-20-26-81(27-21-51)30-31-89-57-33-46(59-43(3)75-41-90-59)13-14-48(57)37-73-62(86)56-34-52(85)40-83(56)63(87)60(67(4,5)6)78-64(88)68(69)22-23-68/h7-8,10,12-17,25,32-33,39,41-42,44,50-52,56,60,70,72,85H,9,11,18-24,26-31,34-38,40H2,1-6H3,(H,73,86)(H,78,88)(H2,74,77,79,80)/t50-,52-,56+,60?/m1/s1
• InChIKey: JQZUSGGTLWEWPF-HYEKISPMSA-N
• XLogP: 8.95
• TPSA: 231.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.62
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 166139408) is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCN2CCC(N3CCC(CNc4ccc5c(-c6ccccc6CNc6nc(N[C@@H]7CCCNC7)nc7c(C(C)C)cnn67)nccc5c4)CC3)CC2)c1.

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

The InChIKey is JQZUSGGTLWEWPF-HYEKISPMSA-N. The full InChI is InChI=1S/C68H88FN15O5S/c1-42(2)55-39-76-84-61(55)79-65(77-50-11-9-24-70-38-50)80-66(84)74-36-47-10-7-8-12-53(47)58-54-16-15-49(32-45(54)17-25-71-58)72-35-44-18-28-82(29-19-44)51-20-26-81(27-21-51)30-31-89-57-33-46(59-43(3)75-41-90-59)13-14-48(57)37-73-62(86)56-34-52(85)40-83(56)63(87)60(67(4,5)6)78-64(88)68(69)22-23-68/h7-8,10,12-17,25,32-33,39,41-42,44,50-52,56,60,70,72,85H,9,11,18-24,26-31,34-38,40H2,1-6H3,(H,73,86)(H,78,88)(H2,74,77,79,80)/t50-,52-,56+,60?/m1/s1.

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

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1246.62 g/mol, XLogP of 8.95, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-[2-[4-[4-[[[1-[2-[[[2-[[(3R)-piperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166139408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).