(2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide

C36H34FN5O5 — CID 158024259

About (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide

(2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide (PubChem CID 158024259) has the molecular formula C36H34FN5O5 and a molecular weight of 635.70 g/mol. Its IUPAC name is (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide
• PubChem CID: 158024259
• Molecular Formula: C36H34FN5O5
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.25
• IUPAC Name: (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide
• SMILES: COCCNC(=O)[C@@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(C)=O)cc21)OC
• InChI: InChI=1S/C36H34FN5O5/c1-23(43)27-13-14-31-32(19-27)42(21-33(46-3)36(44)39-15-16-45-2)34(40-31)18-24-7-10-26(11-8-24)30-5-4-6-35(41-30)47-22-28-12-9-25(20-38)17-29(28)37/h4-14,17,19,33H,15-16,18,21-22H2,1-3H3,(H,39,44)/t33-/m1/s1
• InChIKey: LFUUEHFDBZXRGA-MGBGTMOVSA-N
• XLogP: 5.26
• TPSA: 128.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide?

The IUPAC name of (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide (CID 158024259) is (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide?

The canonical SMILES for (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(C)=O)cc21)OC.

What is the InChIKey of (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide?

The InChIKey is LFUUEHFDBZXRGA-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H34FN5O5/c1-23(43)27-13-14-31-32(19-27)42(21-33(46-3)36(44)39-15-16-45-2)34(40-31)18-24-7-10-26(11-8-24)30-5-4-6-35(41-30)47-22-28-12-9-25(20-38)17-29(28)37/h4-14,17,19,33H,15-16,18,21-22H2,1-3H3,(H,39,44)/t33-/m1/s1.

What are the key properties of (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide?

(2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide has a molecular weight of 635.70 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 158024259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).