2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide

C₃₈H₄₃F₂N₅O₅ — CID 156731221

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide (PubChem CID 156731221) has the molecular formula C₃₈H₄₃F₂N₅O₅ and a molecular weight of 687.79 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide
• PubChem CID: 156731221
• Molecular Formula: C₃₈H₄₃F₂N₅O₅
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.32
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide
• SMILES: CC.CC.CNC=O.COC(C)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H26F2N4O4.C2H5NO.2C2H6/c1-19(41-2)17-38-29-14-23(32(39)40)10-11-28(29)36-30(38)15-21-8-9-22(13-26(21)34)27-4-3-5-31(37-27)42-18-24-7-6-20(16-35)12-25(24)33;1-3-2-4;2*1-2/h3-14,19H,15,17-18H2,1-2H3,(H,39,40);2H,1H3,(H,3,4);2*1-2H3
• InChIKey: JNAFVGUDUTWORC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide (CID 156731221) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide is CC.CC.CNC=O.COC(C)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide?

The InChIKey is JNAFVGUDUTWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O4.C2H5NO.2C2H6/c1-19(41-2)17-38-29-14-23(32(39)40)10-11-28(29)36-30(38)15-21-8-9-22(13-26(21)34)27-4-3-5-31(37-27)42-18-24-7-6-20(16-35)12-25(24)33;1-3-2-4;2*1-2/h3-14,19H,15,17-18H2,1-2H3,(H,39,40);2H,1H3,(H,3,4);2*1-2H3.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide has a molecular weight of 687.79 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide is sourced from PubChem (CID 156731221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156731221 — identifiers, structure, computed properties (public domain)

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