4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid

C40H34FN5O5 — CID 168678365

IUPAC4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C40H34FN5O5/c1-50-20-19-46-36-16-15-31(39(47)43-18-17-26-5-12-30(13-6-26)40(48)49)23-35(36)44-37(46)22-27-7-10-29(11-8-27)34-3-2-4-38(45-34)51-25-32-14-9-28(24-42)21-33(32)41/h2-16,21,23H,17-20,22,25H2,1H3,(H,43,47)(H,48,49)
InChIKeyHJDWOQMZCWJSBG-UHFFFAOYSA-N
MW683.74 g/mol
LogP6.60
Rot. Bonds14

About 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid

4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 168678365) has the molecular formula C40H34FN5O5 and a molecular weight of 683.74 g/mol. Its IUPAC name is 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID168678365
Molecular FormulaC40H34FN5O5
Molecular Weight683.74 g/mol
Exact Mass683.25
IUPAC Name4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C40H34FN5O5/c1-50-20-19-46-36-16-15-31(39(47)43-18-17-26-5-12-30(13-6-26)40(48)49)23-35(36)44-37(46)22-27-7-10-29(11-8-27)34-3-2-4-38(45-34)51-25-32-14-9-28(24-42)21-33(32)41/h2-16,21,23H,17-20,22,25H2,1H3,(H,43,47)(H,48,49)
InChIKeyHJDWOQMZCWJSBG-UHFFFAOYSA-N
XLogP6.60
TPSA139.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid (CID 168678365) is 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2cc(C(=O)NCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HJDWOQMZCWJSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34FN5O5/c1-50-20-19-46-36-16-15-31(39(47)43-18-17-26-5-12-30(13-6-26)40(48)49)23-35(36)44-37(46)22-27-7-10-29(11-8-27)34-3-2-4-38(45-34)51-25-32-14-9-28(24-42)21-33(32)41/h2-16,21,23H,17-20,22,25H2,1H3,(H,43,47)(H,48,49).
What are the key properties of 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid?
4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 683.74 g/mol, XLogP of 6.60, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 168678365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).