2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H29FN6O4 — CID 171475197

About 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171475197) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171475197
• Molecular Formula: C31H29FN6O4
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(N3C4CC3CN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1
• InChI: InChI=1S/C31H29FN6O4/c32-25-10-19(13-33)4-5-21(25)18-42-30-3-1-2-28(35-30)38-22-12-23(38)15-36(14-22)17-29-34-26-7-6-20(31(39)40)11-27(26)37(29)16-24-8-9-41-24/h1-7,10-11,22-24H,8-9,12,14-18H2,(H,39,40)/t22?,23?,24-/m0/s1
• InChIKey: IWQZPYZRLIMSMU-VHYCJAOWSA-N
• XLogP: 3.97
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171475197) is 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(N3C4CC3CN(Cc3nc5ccc(C(=O)O)cc5n3C[C@@H]3CCO3)C4)n2)c(F)c1.

What is the InChIKey of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is IWQZPYZRLIMSMU-VHYCJAOWSA-N. The full InChI is InChI=1S/C31H29FN6O4/c32-25-10-19(13-33)4-5-21(25)18-42-30-3-1-2-28(35-30)38-22-12-23(38)15-36(14-22)17-29-34-26-7-6-20(31(39)40)11-27(26)37(29)16-24-8-9-41-24/h1-7,10-11,22-24H,8-9,12,14-18H2,(H,39,40)/t22?,23?,24-/m0/s1.

What are the key properties of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 568.61 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171475197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).