2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H26F3N5O5 — CID 174029908

About 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 174029908) has the molecular formula C31H26F3N5O5 and a molecular weight of 605.57 g/mol. Its IUPAC name is 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 174029908
• Molecular Formula: C31H26F3N5O5
• Molecular Weight: 605.57 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(OCc2nc([C@@]34C[C@@H]3CN(Cc3nc5c(F)cc(C(=O)O)cc5n3C[C@@]3(O)CCO3)C4)ccc2F)c(F)c1
• InChI: InChI=1S/C31H26F3N5O5/c32-20-2-4-26(36-23(20)14-43-25-3-1-17(11-35)7-21(25)33)30-10-19(30)12-38(15-30)13-27-37-28-22(34)8-18(29(40)41)9-24(28)39(27)16-31(42)5-6-44-31/h1-4,7-9,19,42H,5-6,10,12-16H2,(H,40,41)/t19-,30-,31-/m1/s1
• InChIKey: PMFXXTIQVAUIRW-XZLWTWHHSA-N
• XLogP: 3.88
• TPSA: 133.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 174029908) is 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(OCc2nc([C@@]34C[C@@H]3CN(Cc3nc5c(F)cc(C(=O)O)cc5n3C[C@@]3(O)CCO3)C4)ccc2F)c(F)c1.

What is the InChIKey of 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is PMFXXTIQVAUIRW-XZLWTWHHSA-N. The full InChI is InChI=1S/C31H26F3N5O5/c32-20-2-4-26(36-23(20)14-43-25-3-1-17(11-35)7-21(25)33)30-10-19(30)12-38(15-30)13-27-37-28-22(34)8-18(29(40)41)9-24(28)39(27)16-31(42)5-6-44-31/h1-4,7-9,19,42H,5-6,10,12-16H2,(H,40,41)/t19-,30-,31-/m1/s1.

What are the key properties of 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 605.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,5S)-1-[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-7-fluoro-3-[[(2R)-2-hydroxyoxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174029908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).