N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C61H72F4N10O8S — CID 174190534

About N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 174190534) has the molecular formula C61H72F4N10O8S and a molecular weight of 1181.37 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]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-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 174190534
• Molecular Formula: C61H72F4N10O8S
• Molecular Weight: 1181.37 g/mol
• Exact Mass: 1180.52
• IUPAC Name: N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCNC(=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)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C61H72F4N10O8S/c1-34(2)55(52-23-35(3)72-83-52)60(82)75-32-43(76)26-51(75)59(81)70-48(39-13-15-40(16-14-39)56-38(6)69-33-84-56)28-54(78)66-21-11-9-8-10-12-22-67-57(79)42-17-19-44(47(62)24-42)41-18-20-50(74-30-36(4)73(7)37(5)31-74)49(25-41)71-58(80)45-29-68-53(77)27-46(45)61(63,64)65/h13-20,23-25,27,29,33-34,36-37,43,48,51,55,76H,8-12,21-22,26,28,30-32H2,1-7H3,(H,66,78)(H,67,79)(H,68,77)(H,70,81)(H,71,80)/t36-,37+,43-,48+,51+,55-/m1/s1
• InChIKey: ODAQCRPPJMNHPQ-QLIIZAJXSA-N
• XLogP: 9.15
• TPSA: 235.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.37
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	6
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-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]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-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 174190534) is N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]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-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]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-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCNC(=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)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is ODAQCRPPJMNHPQ-QLIIZAJXSA-N. The full InChI is InChI=1S/C61H72F4N10O8S/c1-34(2)55(52-23-35(3)72-83-52)60(82)75-32-43(76)26-51(75)59(81)70-48(39-13-15-40(16-14-39)56-38(6)69-33-84-56)28-54(78)66-21-11-9-8-10-12-22-67-57(79)42-17-19-44(47(62)24-42)41-18-20-50(74-30-36(4)73(7)37(5)31-74)49(25-41)71-58(80)45-29-68-53(77)27-46(45)61(63,64)65/h13-20,23-25,27,29,33-34,36-37,43,48,51,55,76H,8-12,21-22,26,28,30-32H2,1-7H3,(H,66,78)(H,67,79)(H,68,77)(H,70,81)(H,71,80)/t36-,37+,43-,48+,51+,55-/m1/s1.

What are the key properties of N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1181.37 g/mol, XLogP of 9.15, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-4-[7-[[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]heptylcarbamoyl]phenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 174190534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).