N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C58H70F4N8O7S — CID 167694866

About N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167694866) has the molecular formula C58H70F4N8O7S and a molecular weight of 1099.31 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]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-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167694866
• Molecular Formula: C58H70F4N8O7S
• Molecular Weight: 1099.31 g/mol
• Exact Mass: 1098.50
• IUPAC Name: N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]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)CCCCCCCNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H70F4N8O7S/c1-34-30-69(31-35(2)68(34)7)49-21-19-39(24-48(49)67-54(75)44-29-64-51(73)27-45(44)58(60,61)62)43-23-40(18-20-47(43)59)53(74)63-22-12-10-8-9-11-13-41(71)25-46(57(4,5)6)56(77)70-32-42(72)26-50(70)55(76)65-28-37-14-16-38(17-15-37)52-36(3)66-33-78-52/h14-21,23-24,27,29,33-35,42,46,50,72H,8-13,22,25-26,28,30-32H2,1-7H3,(H,63,74)(H,64,73)(H,65,76)(H,67,75)/t34-,35+,42-,46-,50+/m1/s1
• InChIKey: XMOVAXSTJMVSGT-GSAHOOCXSA-N
• XLogP: 9.38
• TPSA: 197.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.31
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]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-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167694866) is N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]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-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]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-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]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)CCCCCCCNC(=O)c2ccc(F)c(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)c2)C(C)(C)C)cc1.

What is the InChIKey of N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is XMOVAXSTJMVSGT-GSAHOOCXSA-N. The full InChI is InChI=1S/C58H70F4N8O7S/c1-34-30-69(31-35(2)68(34)7)49-21-19-39(24-48(49)67-54(75)44-29-64-51(73)27-45(44)58(60,61)62)43-23-40(18-20-47(43)59)53(74)63-22-12-10-8-9-11-13-41(71)25-46(57(4,5)6)56(77)70-32-42(72)26-50(70)55(76)65-28-37-14-16-38(17-15-37)52-36(3)66-33-78-52/h14-21,23-24,27,29,33-35,42,46,50,72H,8-13,22,25-26,28,30-32H2,1-7H3,(H,63,74)(H,64,73)(H,65,76)(H,67,75)/t34-,35+,42-,46-,50+/m1/s1.

What are the key properties of N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1099.31 g/mol, XLogP of 9.38, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-5-[[(10S)-10-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-11,11-dimethyl-8-oxododecyl]carbamoyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167694866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).