N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C57H68F4N8O9S — CID 167561590

About N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167561590) has the molecular formula C57H68F4N8O9S and a molecular weight of 1117.28 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167561590
• Molecular Formula: C57H68F4N8O9S
• Molecular Weight: 1117.28 g/mol
• Exact Mass: 1116.48
• IUPAC Name: N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)c2ccc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c(F)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H68F4N8O9S/c1-33-29-68(30-34(2)67(33)7)48-15-13-38(23-47(48)66-53(74)43-28-63-50(72)26-44(43)57(59,60)61)42-14-12-39(22-46(42)58)52(73)62-17-19-78-21-20-77-18-16-40(70)24-45(56(4,5)6)55(76)69-31-41(71)25-49(69)54(75)64-27-36-8-10-37(11-9-36)51-35(3)65-32-79-51/h8-15,22-23,26,28,32-34,41,45,49,71H,16-21,24-25,27,29-31H2,1-7H3,(H,62,73)(H,63,72)(H,64,75)(H,66,74)/t33-,34+,41-,45-,49+/m1/s1
• InChIKey: DSNRBSJNDBZMFO-VDRKWFJNSA-N
• XLogP: 7.47
• TPSA: 215.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.28
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167561590) is N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCNC(=O)c2ccc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c(F)c2)C(C)(C)C)cc1.

What is the InChIKey of N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is DSNRBSJNDBZMFO-VDRKWFJNSA-N. The full InChI is InChI=1S/C57H68F4N8O9S/c1-33-29-68(30-34(2)67(33)7)48-15-13-38(23-47(48)66-53(74)43-28-63-50(72)26-44(43)57(59,60)61)42-14-12-39(22-46(42)58)52(73)62-17-19-78-21-20-77-18-16-40(70)24-45(56(4,5)6)55(76)69-31-41(71)25-49(69)54(75)64-27-36-8-10-37(11-9-36)51-35(3)65-32-79-51/h8-15,22-23,26,28,32-34,41,45,49,71H,16-21,24-25,27,29-31H2,1-7H3,(H,62,73)(H,63,72)(H,64,75)(H,66,74)/t33-,34+,41-,45-,49+/m1/s1.

What are the key properties of N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1117.28 g/mol, XLogP of 7.47, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-4-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethylcarbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).