2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H36FN5O5 — CID 163253179

IUPAC2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C33H36FN5O5/c1-37(2)32(40)22-6-7-24(26(34)16-22)20-44-31-5-3-4-27(36-31)21-10-13-38(14-11-21)19-30-35-28-9-8-23(33(41)42)17-29(28)39(30)18-25-12-15-43-25/h3-9,16-17,21,25H,10-15,18-20H2,1-2H3,(H,41,42)/t25-/m0/s1
InChIKeyGWIJBBSJBXIPGI-VWLOTQADSA-N
MW601.68 g/mol
LogP4.72
Rot. Bonds10

About 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163253179) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163253179
Molecular FormulaC33H36FN5O5
Molecular Weight601.68 g/mol
Exact Mass601.27
IUPAC Name2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C33H36FN5O5/c1-37(2)32(40)22-6-7-24(26(34)16-22)20-44-31-5-3-4-27(36-31)21-10-13-38(14-11-21)19-30-35-28-9-8-23(33(41)42)17-29(28)39(30)18-25-12-15-43-25/h3-9,16-17,21,25H,10-15,18-20H2,1-2H3,(H,41,42)/t25-/m0/s1
InChIKeyGWIJBBSJBXIPGI-VWLOTQADSA-N
XLogP4.72
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163253179) is 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CN(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GWIJBBSJBXIPGI-VWLOTQADSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-37(2)32(40)22-6-7-24(26(34)16-22)20-44-31-5-3-4-27(36-31)21-10-13-38(14-11-21)19-30-35-28-9-8-23(33(41)42)17-29(28)39(30)18-25-12-15-43-25/h3-9,16-17,21,25H,10-15,18-20H2,1-2H3,(H,41,42)/t25-/m0/s1.
What are the key properties of 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 601.68 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[[4-(dimethylcarbamoyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).