4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide

C58H78ClF3InN9O18 — CID 171803949

About 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide (PubChem CID 171803949) has the molecular formula C58H78ClF3InN9O18 and a molecular weight of 1396.57 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide
• PubChem CID: 171803949
• Molecular Formula: C58H78ClF3InN9O18
• Molecular Weight: 1396.57 g/mol
• Exact Mass: 1395.41
• IUPAC Name: 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide
• SMILES: CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[In](OC(=O)C2)OC(=O)C3
• InChI: InChI=1S/C58H81ClF3N9O18.In/c1-67(57(80)44-6-7-48(59)46(36-44)47-39-66-51(58(60,61)62)37-45(47)38-63)49-4-2-3-5-50(49)89-19-8-52(72)64-9-20-81-22-24-83-26-28-85-30-32-87-34-35-88-33-31-86-29-27-84-25-23-82-21-10-65-53(73)40-68-11-13-69(41-54(74)75)15-17-71(43-56(78)79)18-16-70(14-12-68)42-55(76)77;/h2-7,36-37,39H,8-35,40-43H2,1H3,(H,64,72)(H,65,73)(H,74,75)(H,76,77)(H,78,79);/q;+3/p-3
• InChIKey: ZKYYNDNZCYTKDB-UHFFFAOYSA-K
• XLogP: 1.57
• TPSA: 290.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.57
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide?

The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide (CID 171803949) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide?

The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1OCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[In](OC(=O)C2)OC(=O)C3.

What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide?

The InChIKey is ZKYYNDNZCYTKDB-UHFFFAOYSA-K. The full InChI is InChI=1S/C58H81ClF3N9O18.In/c1-67(57(80)44-6-7-48(59)46(36-44)47-39-66-51(58(60,61)62)37-45(47)38-63)49-4-2-3-5-50(49)89-19-8-52(72)64-9-20-81-22-24-83-26-28-85-30-32-87-34-35-88-33-31-86-29-27-84-25-23-82-21-10-65-53(73)40-68-11-13-69(41-54(74)75)15-17-71(43-56(78)79)18-16-70(14-12-68)42-55(76)77;/h2-7,36-37,39H,8-35,40-43H2,1H3,(H,64,72)(H,65,73)(H,74,75)(H,76,77)(H,78,79);/q;+3/p-3.

What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide?

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide has a molecular weight of 1396.57 g/mol, XLogP of 1.57, 36 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide is sourced from PubChem (CID 171803949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).