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

C34H37FN4O5 — CID 163253174

IUPAC2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C34H37FN4O5/c1-21(2)33(40)23-6-7-25(27(35)16-23)20-44-32-5-3-4-28(37-32)22-10-13-38(14-11-22)19-31-36-29-9-8-24(34(41)42)17-30(29)39(31)18-26-12-15-43-26/h3-9,16-17,21-22,26H,10-15,18-20H2,1-2H3,(H,41,42)/t26-/m0/s1
InChIKeyBMCJUVIHHNEIEI-SANMLTNESA-N
MW600.69 g/mol
LogP5.85
Rot. Bonds11

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

2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163253174) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]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-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163253174
Molecular FormulaC34H37FN4O5
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Name2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C34H37FN4O5/c1-21(2)33(40)23-6-7-25(27(35)16-23)20-44-32-5-3-4-28(37-32)22-10-13-38(14-11-22)19-31-36-29-9-8-24(34(41)42)17-30(29)39(31)18-26-12-15-43-26/h3-9,16-17,21-22,26H,10-15,18-20H2,1-2H3,(H,41,42)/t26-/m0/s1
InChIKeyBMCJUVIHHNEIEI-SANMLTNESA-N
XLogP5.85
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]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-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163253174) is 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]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-(2-methylpropanoyl)phenyl]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-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(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-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is BMCJUVIHHNEIEI-SANMLTNESA-N. The full InChI is InChI=1S/C34H37FN4O5/c1-21(2)33(40)23-6-7-25(27(35)16-23)20-44-32-5-3-4-28(37-32)22-10-13-38(14-11-22)19-31-36-29-9-8-24(34(41)42)17-30(29)39(31)18-26-12-15-43-26/h3-9,16-17,21-22,26H,10-15,18-20H2,1-2H3,(H,41,42)/t26-/m0/s1.
What are the key properties of 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 600.69 g/mol, XLogP of 5.85, 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-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).