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

C36H39FN6O6 — CID 163370765

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cc1C(=O)O
InChIInChI=1S/C36H39FN6O6/c1-36(2,3)49-35(46)41-29-17-30-31(16-26(29)34(44)45)43(19-25-11-14-47-25)32(39-30)20-42-12-9-23(10-13-42)28-5-4-6-33(40-28)48-21-24-8-7-22(18-38)15-27(24)37/h4-8,15-17,23,25H,9-14,19-21H2,1-3H3,(H,41,46)(H,44,45)/t25-/m0/s1
InChIKeyCMFHMZMSWMWFBH-VWLOTQADSA-N
MW670.74 g/mol
LogP6.23
Rot. Bonds10

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163370765) has the molecular formula C36H39FN6O6 and a molecular weight of 670.74 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID163370765
Molecular FormulaC36H39FN6O6
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cc1C(=O)O
InChIInChI=1S/C36H39FN6O6/c1-36(2,3)49-35(46)41-29-17-30-31(16-26(29)34(44)45)43(19-25-11-14-47-25)32(39-30)20-42-12-9-23(10-13-42)28-5-4-6-33(40-28)48-21-24-8-7-22(18-38)15-27(24)37/h4-8,15-17,23,25H,9-14,19-21H2,1-3H3,(H,41,46)(H,44,45)/t25-/m0/s1
InChIKeyCMFHMZMSWMWFBH-VWLOTQADSA-N
XLogP6.23
TPSA151.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-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
Naperiglipron
CID 155433819
2-[4-[(5-Acetamido-2-morpholino-phenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11227075
US10208019, Example 10A-58
CID 134611036
US10208019, Example 5A-01
CID 134611046
US10208019, Example 10A-66
CID 134611055
US10208019, Example 10A-56
CID 134611056
US10208019, Example 10A-47
CID 134611059
US10208019, Example 10A-54
CID 134611211
WO2022109182, Example 22
CID 163370732
WO2022109182, Example 20
CID 163370748
WO2022109182, Example 23
CID 163370769

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163370765) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1cc2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cc1C(=O)O.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is CMFHMZMSWMWFBH-VWLOTQADSA-N. The full InChI is InChI=1S/C36H39FN6O6/c1-36(2,3)49-35(46)41-29-17-30-31(16-26(29)34(44)45)43(19-25-11-14-47-25)32(39-30)20-42-12-9-23(10-13-42)28-5-4-6-33(40-28)48-21-24-8-7-22(18-38)15-27(24)37/h4-8,15-17,23,25H,9-14,19-21H2,1-3H3,(H,41,46)(H,44,45)/t25-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 670.74 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).