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3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane

C35H32F2N4O6 — CID 156731283

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane
SMILESCCC.COC(Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)C(=O)O
InChIInChI=1S/C32H24F2N4O6.C3H8/c1-43-28(32(41)42)16-38-27-13-21(31(39)40)9-10-26(27)36-29(38)14-19-7-8-20(12-24(19)34)25-3-2-4-30(37-25)44-17-22-6-5-18(15-35)11-23(22)33;1-3-2/h2-13,28H,14,16-17H2,1H3,(H,39,40)(H,41,42);3H2,1-2H3
InChIKeyXCYRGCWNKGQXLD-UHFFFAOYSA-N
MW642.66 g/mol
LogP6.63
Rot. Bonds11

About 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane

3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane (PubChem CID 156731283) has the molecular formula C35H32F2N4O6 and a molecular weight of 642.66 g/mol. Its IUPAC name is 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane.

Molecular Properties

Compound Name3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane
PubChem CID156731283
Molecular FormulaC35H32F2N4O6
Molecular Weight642.66 g/mol
Exact Mass642.23
IUPAC Name3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane
SMILESCCC.COC(Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)C(=O)O
InChIInChI=1S/C32H24F2N4O6.C3H8/c1-43-28(32(41)42)16-38-27-13-21(31(39)40)9-10-26(27)36-29(38)14-19-7-8-20(12-24(19)34)25-3-2-4-30(37-25)44-17-22-6-5-18(15-35)11-23(22)33;1-3-2/h2-13,28H,14,16-17H2,1H3,(H,39,40)(H,41,42);3H2,1-2H3
InChIKeyXCYRGCWNKGQXLD-UHFFFAOYSA-N
XLogP6.63
TPSA147.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane?
The IUPAC name of 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane (CID 156731283) is 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane.
What is the SMILES notation for 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane?
The canonical SMILES for 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane is CCC.COC(Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)C(=O)O.
What is the InChIKey of 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane?
The InChIKey is XCYRGCWNKGQXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O6.C3H8/c1-43-28(32(41)42)16-38-27-13-21(31(39)40)9-10-26(27)36-29(38)14-19-7-8-20(12-24(19)34)25-3-2-4-30(37-25)44-17-22-6-5-18(15-35)11-23(22)33;1-3-2/h2-13,28H,14,16-17H2,1H3,(H,39,40)(H,41,42);3H2,1-2H3.
What are the key properties of 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane?
3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane has a molecular weight of 642.66 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane is sourced from PubChem (CID 156731283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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