2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H28F3N5O4 — CID 163370748

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(C3CCN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)c(F)c1
InChIInChI=1S/C31H28F3N5O4/c32-23-3-4-26(36-30(23)43-17-20-2-1-18(14-35)11-24(20)33)19-5-8-38(9-6-19)16-28-37-29-25(34)12-21(31(40)41)13-27(29)39(28)15-22-7-10-42-22/h1-4,11-13,19,22H,5-10,15-17H2,(H,40,41)/t22-/m0/s1
InChIKeyPDFVSIBCKTXKLK-QFIPXVFZSA-N
MW591.59 g/mol
LogP5.17
Rot. Bonds9

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163370748) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163370748
Molecular FormulaC31H28F3N5O4
Molecular Weight591.59 g/mol
Exact Mass591.21
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(C3CCN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)c(F)c1
InChIInChI=1S/C31H28F3N5O4/c32-23-3-4-26(36-30(23)43-17-20-2-1-18(14-35)11-24(20)33)19-5-8-38(9-6-19)16-28-37-29-25(34)12-21(31(40)41)13-27(29)39(28)15-22-7-10-42-22/h1-4,11-13,19,22H,5-10,15-17H2,(H,40,41)/t22-/m0/s1
InChIKeyPDFVSIBCKTXKLK-QFIPXVFZSA-N
XLogP5.17
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
Naperiglipron
CID 155433819
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15949381
2-(4-Benzhydryloxy-2-fluoro-phenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 15956783
2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163370748) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(C3CCN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)ccc2F)c(F)c1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is PDFVSIBCKTXKLK-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28F3N5O4/c32-23-3-4-26(36-30(23)43-17-20-2-1-18(14-35)11-24(20)33)19-5-8-38(9-6-19)16-28-37-29-25(34)12-21(31(40)41)13-27(29)39(28)15-22-7-10-42-22/h1-4,11-13,19,22H,5-10,15-17H2,(H,40,41)/t22-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 591.59 g/mol, XLogP of 5.17, 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-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).