5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

C68H72ClF3N12O7 — CID 171638368

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (PubChem CID 171638368) has the molecular formula C68H72ClF3N12O7 and a molecular weight of 1261.85 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• PubChem CID: 171638368
• Molecular Formula: C68H72ClF3N12O7
• Molecular Weight: 1261.85 g/mol
• Exact Mass: 1260.53
• IUPAC Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• SMILES: Cn1ccc2cc(-c3cc4nc(Oc5ccc(CCc6cn(CCOCCOCCOCCOCCN7CCC(Nc8cccc9c8cc(-c8ccc(CNc%10ccc(C(C)(C)C#N)nc%10)cc8)n9CC(F)(F)F)CC7)nn6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21
• InChI: InChI=1S/C68H72ClF3N12O7/c1-67(2,43-73)64-18-15-51(41-75-64)74-40-45-7-9-47(10-8-45)63-38-56-58(5-4-6-62(56)84(63)44-68(70,71)72)76-50-20-23-82(24-21-50)25-27-87-29-31-89-33-34-90-32-30-88-28-26-83-42-52(79-80-83)14-11-46-12-16-53(36-55(46)65(85)86)91-66-77-59-37-54(57(69)39-60(59)78-66)48-13-17-61-49(35-48)19-22-81(61)3/h4-10,12-13,15-19,22,35-39,41-42,50,74,76H,11,14,20-21,23-34,40,44H2,1-3H3,(H,77,78)(H,85,86)
• InChIKey: VHZJECMJNHBTAQ-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 216.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.85
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (CID 171638368) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The canonical SMILES for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is Cn1ccc2cc(-c3cc4nc(Oc5ccc(CCc6cn(CCOCCOCCOCCOCCN7CCC(Nc8cccc9c8cc(-c8ccc(CNc%10ccc(C(C)(C)C#N)nc%10)cc8)n9CC(F)(F)F)CC7)nn6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21.

What is the InChIKey of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The InChIKey is VHZJECMJNHBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72ClF3N12O7/c1-67(2,43-73)64-18-15-51(41-75-64)74-40-45-7-9-47(10-8-45)63-38-56-58(5-4-6-62(56)84(63)44-68(70,71)72)76-50-20-23-82(24-21-50)25-27-87-29-31-89-33-34-90-32-30-88-28-26-83-42-52(79-80-83)14-11-46-12-16-53(36-55(46)65(85)86)91-66-77-59-37-54(57(69)39-60(59)78-66)48-13-17-61-49(35-48)19-22-81(61)3/h4-10,12-13,15-19,22,35-39,41-42,50,74,76H,11,14,20-21,23-34,40,44H2,1-3H3,(H,77,78)(H,85,86).

What are the key properties of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid has a molecular weight of 1261.85 g/mol, XLogP of 12.88, 30 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 171638368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).