2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid

C27H24F2N6O4 — CID 164601860

About 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid

2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 164601860) has the molecular formula C27H24F2N6O4 and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 164601860
• Molecular Formula: C27H24F2N6O4
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
• SMILES: Cn1c(CN2CCC(Oc3ccnc(COc4ccc(F)cc4C#N)n3)CC2)nc2c(F)cc(C(=O)O)cc21
• InChI: InChI=1S/C27H24F2N6O4/c1-34-21-12-16(27(36)37)11-20(29)26(21)33-24(34)14-35-8-5-19(6-9-35)39-25-4-7-31-23(32-25)15-38-22-3-2-18(28)10-17(22)13-30/h2-4,7,10-12,19H,5-6,8-9,14-15H2,1H3,(H,36,37)
• InChIKey: JSIYABHCIZIYPZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 126.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid (CID 164601860) is 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid is Cn1c(CN2CCC(Oc3ccnc(COc4ccc(F)cc4C#N)n3)CC2)nc2c(F)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?

The InChIKey is JSIYABHCIZIYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O4/c1-34-21-12-16(27(36)37)11-20(29)26(21)33-24(34)14-35-8-5-19(6-9-35)39-25-4-7-31-23(32-25)15-38-22-3-2-18(28)10-17(22)13-30/h2-4,7,10-12,19H,5-6,8-9,14-15H2,1H3,(H,36,37).

What are the key properties of 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?

2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 534.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).