[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate

C58H56F4N10O11S — CID 171768199

About [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate

[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate (PubChem CID 171768199) has the molecular formula C58H56F4N10O11S and a molecular weight of 1177.20 g/mol. Its IUPAC name is [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate.

Molecular Properties

• Compound Name: [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate
• PubChem CID: 171768199
• Molecular Formula: C58H56F4N10O11S
• Molecular Weight: 1177.20 g/mol
• Exact Mass: 1176.38
• IUPAC Name: [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate
• SMILES: COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)CCOCCC(=O)NCCNC(=O)CCc5cccc6c5CN(C(=O)C[C@@H]5C[C@@H](C(=O)N7CC(F)(F)C[C@H]7C#N)NC5=O)C6)nc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C58H56F4N10O11S/c1-81-56-48(70-84(79,80)50-11-8-40(59)25-46(50)60)23-39(29-68-56)35-6-10-47-44(21-35)43(13-16-64-47)36-5-9-41(67-28-36)32-83-54(76)15-20-82-19-14-52(74)66-18-17-65-51(73)12-7-34-3-2-4-37-30-71(31-45(34)37)53(75)24-38-22-49(69-55(38)77)57(78)72-33-58(61,62)26-42(72)27-63/h2-6,8-11,13,16,21,23,25,28-29,38,42,49,70H,7,12,14-15,17-20,22,24,26,30-33H2,1H3,(H,65,73)(H,66,74)(H,69,77)/t38-,42-,49-/m0/s1
• InChIKey: BFAPSJWDCNNFGU-DIVPVSFPSA-N
• XLogP: 5.65
• TPSA: 281.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.20
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate?

The IUPAC name of [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate (CID 171768199) is [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate.

What is the SMILES notation for [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate?

The canonical SMILES for [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate is COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)CCOCCC(=O)NCCNC(=O)CCc5cccc6c5CN(C(=O)C[C@@H]5C[C@@H](C(=O)N7CC(F)(F)C[C@H]7C#N)NC5=O)C6)nc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate?

The InChIKey is BFAPSJWDCNNFGU-DIVPVSFPSA-N. The full InChI is InChI=1S/C58H56F4N10O11S/c1-81-56-48(70-84(79,80)50-11-8-40(59)25-46(50)60)23-39(29-68-56)35-6-10-47-44(21-35)43(13-16-64-47)36-5-9-41(67-28-36)32-83-54(76)15-20-82-19-14-52(74)66-18-17-65-51(73)12-7-34-3-2-4-37-30-71(31-45(34)37)53(75)24-38-22-49(69-55(38)77)57(78)72-33-58(61,62)26-42(72)27-63/h2-6,8-11,13,16,21,23,25,28-29,38,42,49,70H,7,12,14-15,17-20,22,24,26,30-33H2,1H3,(H,65,73)(H,66,74)(H,69,77)/t38-,42-,49-/m0/s1.

What are the key properties of [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate?

[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate has a molecular weight of 1177.20 g/mol, XLogP of 5.65, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate is sourced from PubChem (CID 171768199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).