2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H27FN6O5 — CID 166496913

About 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166496913) has the molecular formula C29H27FN6O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166496913
• Molecular Formula: C29H27FN6O5
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1[C@@H](Oc2ccnc(COc3ccc(F)cc3C#N)n2)CN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C29H27FN6O5/c1-17-25(41-28-6-8-32-26(34-28)16-40-24-5-3-20(30)10-19(24)12-31)14-35(17)15-27-33-22-4-2-18(29(37)38)11-23(22)36(27)13-21-7-9-39-21/h2-6,8,10-11,17,21,25H,7,9,13-16H2,1H3,(H,37,38)/t17-,21-,25-/m0/s1
• InChIKey: PCYAMWJMBQGALN-ADSMNUKGSA-N
• XLogP: 3.55
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166496913) is 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1[C@@H](Oc2ccnc(COc3ccc(F)cc3C#N)n2)CN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is PCYAMWJMBQGALN-ADSMNUKGSA-N. The full InChI is InChI=1S/C29H27FN6O5/c1-17-25(41-28-6-8-32-26(34-28)16-40-24-5-3-20(30)10-19(24)12-31)14-35(17)15-27-33-22-4-2-18(29(37)38)11-23(22)36(27)13-21-7-9-39-21/h2-6,8,10-11,17,21,25H,7,9,13-16H2,1H3,(H,37,38)/t17-,21-,25-/m0/s1.

What are the key properties of 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 558.57 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-3-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166496913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).