N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C53H61F4N9O8S — CID 174205165

About N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 174205165) has the molecular formula C53H61F4N9O8S and a molecular weight of 1060.18 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-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-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 174205165
• Molecular Formula: C53H61F4N9O8S
• Molecular Weight: 1060.18 g/mol
• Exact Mass: 1059.43
• IUPAC Name: N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-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(NC(=O)COCCNC(=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/C53H61F4N9O8S/c1-29-24-65(25-30(2)64(29)7)42-15-13-34(19-41(42)62-49(71)38-23-59-44(68)21-39(38)53(55,56)57)37-14-12-35(18-40(37)54)48(70)58-16-17-74-27-45(69)63-47(52(4,5)6)51(73)66-26-36(67)20-43(66)50(72)60-22-32-8-10-33(11-9-32)46-31(3)61-28-75-46/h8-15,18-19,21,23,28-30,36,43,47,67H,16-17,20,22,24-27H2,1-7H3,(H,58,70)(H,59,68)(H,60,72)(H,62,71)(H,63,69)/t29-,30+,36-,43+,47?/m1/s1
• InChIKey: HYOBUTXEBKVKEE-KJMWYLMJSA-N
• XLogP: 5.97
• TPSA: 218.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.18
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-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-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 174205165) is N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-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-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-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-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-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(NC(=O)COCCNC(=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-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is HYOBUTXEBKVKEE-KJMWYLMJSA-N. The full InChI is InChI=1S/C53H61F4N9O8S/c1-29-24-65(25-30(2)64(29)7)42-15-13-34(19-41(42)62-49(71)38-23-59-44(68)21-39(38)53(55,56)57)37-14-12-35(18-40(37)54)48(70)58-16-17-74-27-45(69)63-47(52(4,5)6)51(73)66-26-36(67)20-43(66)50(72)60-22-32-8-10-33(11-9-32)46-31(3)61-28-75-46/h8-15,18-19,21,23,28-30,36,43,47,67H,16-17,20,22,24-27H2,1-7H3,(H,58,70)(H,59,68)(H,60,72)(H,62,71)(H,63,69)/t29-,30+,36-,43+,47?/m1/s1.

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

N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1060.18 g/mol, XLogP of 5.97, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 174205165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).