2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H30FN5O4 — CID 172514210

About 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 172514210) has the molecular formula C33H30FN5O4 and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 172514210
• Molecular Formula: C33H30FN5O4
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3=CC4CC[C@@H](C3)N4Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)n2)c(F)c1
• InChI: InChI=1S/C33H30FN5O4/c34-27-12-20(16-35)4-5-22(27)19-43-32-3-1-2-28(37-32)23-13-24-7-8-25(14-23)38(24)18-31-36-29-9-6-21(33(40)41)15-30(29)39(31)17-26-10-11-42-26/h1-6,9,12-13,15,24-26H,7-8,10-11,14,17-19H2,(H,40,41)/t24?,25-,26-/m0/s1
• InChIKey: BWRUFSWTQBRYNQ-WIXBZOCESA-N
• XLogP: 5.33
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 172514210) is 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(C3=CC4CC[C@@H](C3)N4Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)n2)c(F)c1.

What is the InChIKey of 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is BWRUFSWTQBRYNQ-WIXBZOCESA-N. The full InChI is InChI=1S/C33H30FN5O4/c34-27-12-20(16-35)4-5-22(27)19-43-32-3-1-2-28(37-32)23-13-24-7-8-25(14-23)38(24)18-31-36-29-9-6-21(33(40)41)15-30(29)39(31)17-26-10-11-42-26/h1-6,9,12-13,15,24-26H,7-8,10-11,14,17-19H2,(H,40,41)/t24?,25-,26-/m0/s1.

What are the key properties of 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.63 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 172514210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).