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

C33H35FN4O5 — CID 167015991

IUPAC2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C33H35FN4O5/c1-2-30(39)22-6-7-24(26(34)16-22)20-43-32-5-3-4-27(36-32)21-10-13-37(14-11-21)19-31-35-28-9-8-23(33(40)41)17-29(28)38(31)18-25-12-15-42-25/h3-9,16-17,21,25H,2,10-15,18-20H2,1H3,(H,40,41)/t25-/m0/s1
InChIKeyOQTIPAXTJOCVIQ-VWLOTQADSA-N
MW586.66 g/mol
LogP5.61
Rot. Bonds11

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

2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167015991) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID167015991
Molecular FormulaC33H35FN4O5
Molecular Weight586.66 g/mol
Exact Mass586.26
IUPAC Name2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C33H35FN4O5/c1-2-30(39)22-6-7-24(26(34)16-22)20-43-32-5-3-4-27(36-32)21-10-13-37(14-11-21)19-31-35-28-9-8-23(33(40)41)17-29(28)38(31)18-25-12-15-42-25/h3-9,16-17,21,25H,2,10-15,18-20H2,1H3,(H,40,41)/t25-/m0/s1
InChIKeyOQTIPAXTJOCVIQ-VWLOTQADSA-N
XLogP5.61
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(2-fluoro-4-propanoylphenyl)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-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167015991) is 2-[[4-[6-[(2-fluoro-4-propanoylphenyl)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-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CCC(=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-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is OQTIPAXTJOCVIQ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-2-30(39)22-6-7-24(26(34)16-22)20-43-32-5-3-4-27(36-32)21-10-13-37(14-11-21)19-31-35-28-9-8-23(33(40)41)17-29(28)38(31)18-25-12-15-42-25/h3-9,16-17,21,25H,2,10-15,18-20H2,1H3,(H,40,41)/t25-/m0/s1.
What are the key properties of 2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 586.66 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(2-fluoro-4-propanoylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167015991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).