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

C31H30FN5O4 — CID 134611052

IUPAC2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)cc1
InChIInChI=1S/C31H30FN5O4/c32-25-6-8-26(35-30(25)41-19-21-3-1-20(16-33)2-4-21)22-9-12-36(13-10-22)18-29-34-27-7-5-23(31(38)39)15-28(27)37(29)17-24-11-14-40-24/h1-8,15,22,24H,9-14,17-19H2,(H,38,39)/t24-/m0/s1
InChIKeyQHRUSAYNQULGEA-DEOSSOPVSA-N
MW555.61 g/mol
LogP4.89
Rot. Bonds9

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

2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 134611052) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID134611052
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)cc1
InChIInChI=1S/C31H30FN5O4/c32-25-6-8-26(35-30(25)41-19-21-3-1-20(16-33)2-4-21)22-9-12-36(13-10-22)18-29-34-27-7-5-23(31(38)39)15-28(27)37(29)17-24-11-14-40-24/h1-8,15,22,24H,9-14,17-19H2,(H,38,39)/t24-/m0/s1
InChIKeyQHRUSAYNQULGEA-DEOSSOPVSA-N
XLogP4.89
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-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-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 134611052) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-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-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)cc1.
What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is QHRUSAYNQULGEA-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30FN5O4/c32-25-6-8-26(35-30(25)41-19-21-3-1-20(16-33)2-4-21)22-9-12-36(13-10-22)18-29-34-27-7-5-23(31(38)39)15-28(27)37(29)17-24-11-14-40-24/h1-8,15,22,24H,9-14,17-19H2,(H,38,39)/t24-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 555.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).