[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C78H72F6N12O9 — CID 170345160

About [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170345160) has the molecular formula C78H72F6N12O9 and a molecular weight of 1435.50 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170345160
• Molecular Formula: C78H72F6N12O9
• Molecular Weight: 1435.50 g/mol
• Exact Mass: 1434.54
• IUPAC Name: [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(CCN9CCOCC9)c8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
• InChI: InChI=1S/C78H72F6N12O9/c1-99-27-25-95-71-37-51(13-15-69(71)87-73(95)39-55-35-65(83)59(41-63(55)81)67-5-3-7-75(89-67)103-47-53-11-9-49(33-61(53)79)57-43-85-93(45-57)19-17-91-21-29-101-30-22-91)77(97)105-78(98)52-14-16-70-72(38-52)96(26-28-100-2)74(88-70)40-56-36-66(84)60(42-64(56)82)68-6-4-8-76(90-68)104-48-54-12-10-50(34-62(54)80)58-44-86-94(46-58)20-18-92-23-31-102-32-24-92/h3-16,33-38,41-46H,17-32,39-40,47-48H2,1-2H3
• InChIKey: LJDFNTUUJYUPLD-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 202.29 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.50
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170345160) is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(CCN9CCOCC9)c8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21.

What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is LJDFNTUUJYUPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72F6N12O9/c1-99-27-25-95-71-37-51(13-15-69(71)87-73(95)39-55-35-65(83)59(41-63(55)81)67-5-3-7-75(89-67)103-47-53-11-9-49(33-61(53)79)57-43-85-93(45-57)19-17-91-21-29-101-30-22-91)77(97)105-78(98)52-14-16-70-72(38-52)96(26-28-100-2)74(88-70)40-56-36-66(84)60(42-64(56)82)68-6-4-8-76(90-68)104-48-54-12-10-50(34-62(54)80)58-44-86-94(46-58)20-18-92-23-31-102-32-24-92/h3-16,33-38,41-46H,17-32,39-40,47-48H2,1-2H3.

What are the key properties of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1435.50 g/mol, XLogP of 12.37, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170345160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).