2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

C39H34FN5O5 — CID 168678364

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 168678364) has the molecular formula C39H34FN5O5 and a molecular weight of 671.73 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
• PubChem CID: 168678364
• Molecular Formula: C39H34FN5O5
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.25
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
• SMILES: COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCC(O)c3ccc(O)cc3)ccc21
• InChI: InChI=1S/C39H34FN5O5/c1-49-18-17-45-35-16-13-29(39(48)42-23-36(47)28-11-14-31(46)15-12-28)21-34(35)43-37(45)20-25-5-8-27(9-6-25)33-3-2-4-38(44-33)50-24-30-10-7-26(22-41)19-32(30)40/h2-16,19,21,36,46-47H,17-18,20,23-24H2,1H3,(H,42,48)
• InChIKey: MQPPJCFXMQCWJS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 142.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 168678364) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCC(O)c3ccc(O)cc3)ccc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?

The InChIKey is MQPPJCFXMQCWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN5O5/c1-49-18-17-45-35-16-13-29(39(48)42-23-36(47)28-11-14-31(46)15-12-28)21-34(35)43-37(45)20-25-5-8-27(9-6-25)33-3-2-4-38(44-33)50-24-30-10-7-26(22-41)19-32(30)40/h2-16,19,21,36,46-47H,17-18,20,23-24H2,1H3,(H,42,48).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 671.73 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).