2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H26F2N6O5 — CID 166496948

About 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166496948) has the molecular formula C29H26F2N6O5 and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166496948
• Molecular Formula: C29H26F2N6O5
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.19
• IUPAC Name: 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1[C@@H](Oc2ccnc(COc3ccc(C#N)cc3F)n2)CN1Cc1nc2c(F)cc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C29H26F2N6O5/c1-16-24(42-27-4-6-33-25(34-27)15-41-23-3-2-17(11-32)8-20(23)30)13-36(16)14-26-35-28-21(31)9-18(29(38)39)10-22(28)37(26)12-19-5-7-40-19/h2-4,6,8-10,16,19,24H,5,7,12-15H2,1H3,(H,38,39)/t16-,19-,24-/m0/s1
• InChIKey: NMUMTJKYPVKDLC-UXSWERMXSA-N
• XLogP: 3.69
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166496948) is 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1[C@@H](Oc2ccnc(COc3ccc(C#N)cc3F)n2)CN1Cc1nc2c(F)cc(C(=O)O)cc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is NMUMTJKYPVKDLC-UXSWERMXSA-N. The full InChI is InChI=1S/C29H26F2N6O5/c1-16-24(42-27-4-6-33-25(34-27)15-41-23-3-2-17(11-32)8-20(23)30)13-36(16)14-26-35-28-21(31)9-18(29(38)39)10-22(28)37(26)12-19-5-7-40-19/h2-4,6,8-10,16,19,24H,5,7,12-15H2,1H3,(H,38,39)/t16-,19-,24-/m0/s1.

What are the key properties of 2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(2S,3S)-3-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 576.56 g/mol, XLogP of 3.69, 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-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylazetidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166496948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).