2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane

C31H33FN6O5 — CID 164601627

About 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane

2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane (PubChem CID 164601627) has the molecular formula C31H33FN6O5 and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane.

Molecular Properties

• Compound Name: 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane
• PubChem CID: 164601627
• Molecular Formula: C31H33FN6O5
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.25
• IUPAC Name: 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane
• SMILES: C1COC1.CCn1c(CN2CCC(Oc3ccnc(COc4ccc(F)cc4C#N)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C28H27FN6O4.C3H6O/c1-2-35-23-14-18(28(36)37)3-5-22(23)32-26(35)16-34-11-8-21(9-12-34)39-27-7-10-31-25(33-27)17-38-24-6-4-20(29)13-19(24)15-30;1-2-4-3-1/h3-7,10,13-14,21H,2,8-9,11-12,16-17H2,1H3,(H,36,37);1-3H2
• InChIKey: MHLBJFAEIJUSNB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane (CID 164601627) is 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane.

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

The canonical SMILES for 2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane is C1COC1.CCn1c(CN2CCC(Oc3ccnc(COc4ccc(F)cc4C#N)n3)CC2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is MHLBJFAEIJUSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4.C3H6O/c1-2-35-23-14-18(28(36)37)3-5-22(23)32-26(35)16-34-11-8-21(9-12-34)39-27-7-10-31-25(33-27)17-38-24-6-4-20(29)13-19(24)15-30;1-2-4-3-1/h3-7,10,13-14,21H,2,8-9,11-12,16-17H2,1H3,(H,36,37);1-3H2.

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

2-[[4-[2-[(2-cyano-4-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid;oxetane has a molecular weight of 588.64 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3-ethylbenzimidazole-5-carboxylic acid;oxetane is sourced from PubChem (CID 164601627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).