[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate

C80H70F6N14O9 — CID 170322983

IUPAC[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)OC(=O)c3cc(-c4cnn(CCN5CCOCC5)c4)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C#N)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C80H70F6N14O9/c1-103-23-21-99-71-35-55(31-59(57-43-89-97(45-57)15-13-95-17-25-105-26-18-95)77(71)93-73(99)37-53-33-67(85)61(39-65(53)83)69-5-3-7-75(91-69)107-47-51-11-9-49(41-87)29-63(51)81)79(101)109-80(102)56-32-60(58-44-90-98(46-58)16-14-96-19-27-106-28-20-96)78-72(36-56)100(22-24-104-2)74(94-78)38-54-34-68(86)62(40-66(54)84)70-6-4-8-76(92-70)108-48-52-12-10-50(42-88)30-64(52)82/h3-12,29-36,39-40,43-46H,13-28,37-38,47-48H2,1-2H3
InChIKeyIMYVKTSNPTWPQN-UHFFFAOYSA-N
MW1485.52 g/mol
LogP12.11
Rot. Bonds28

About [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate

[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 170322983) has the molecular formula C80H70F6N14O9 and a molecular weight of 1485.52 g/mol. Its IUPAC name is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate
PubChem CID170322983
Molecular FormulaC80H70F6N14O9
Molecular Weight1485.52 g/mol
Exact Mass1484.54
IUPAC Name[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)OC(=O)c3cc(-c4cnn(CCN5CCOCC5)c4)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C#N)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C80H70F6N14O9/c1-103-23-21-99-71-35-55(31-59(57-43-89-97(45-57)15-13-95-17-25-105-26-18-95)77(71)93-73(99)37-53-33-67(85)61(39-65(53)83)69-5-3-7-75(91-69)107-47-51-11-9-49(41-87)29-63(51)81)79(101)109-80(102)56-32-60(58-44-90-98(46-58)16-14-96-19-27-106-28-20-96)78-72(36-56)100(22-24-104-2)74(94-78)38-54-34-68(86)62(40-66(54)84)70-6-4-8-76(92-70)108-48-52-12-10-50(42-88)30-64(52)82/h3-12,29-36,39-40,43-46H,13-28,37-38,47-48H2,1-2H3
InChIKeyIMYVKTSNPTWPQN-UHFFFAOYSA-N
XLogP12.11
TPSA249.87 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.52
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate (CID 170322983) is [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)OC(=O)c3cc(-c4cnn(CCN5CCOCC5)c4)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C#N)cc7F)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is IMYVKTSNPTWPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70F6N14O9/c1-103-23-21-99-71-35-55(31-59(57-43-89-97(45-57)15-13-95-17-25-105-26-18-95)77(71)93-73(99)37-53-33-67(85)61(39-65(53)83)69-5-3-7-75(91-69)107-47-51-11-9-49(41-87)29-63(51)81)79(101)109-80(102)56-32-60(58-44-90-98(46-58)16-14-96-19-27-106-28-20-96)78-72(36-56)100(22-24-104-2)74(94-78)38-54-34-68(86)62(40-66(54)84)70-6-4-8-76(92-70)108-48-52-12-10-50(42-88)30-64(52)82/h3-12,29-36,39-40,43-46H,13-28,37-38,47-48H2,1-2H3.
What are the key properties of [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate?
[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 1485.52 g/mol, XLogP of 12.11, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170322983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).