2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H32ClFN6O4 — CID 166114317

About 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 166114317) has the molecular formula C30H32ClFN6O4 and a molecular weight of 595.08 g/mol. Its IUPAC name is 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166114317
• Molecular Formula: C30H32ClFN6O4
• Molecular Weight: 595.08 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CN(c1ccnc(COc2ccc(Cl)cc2F)n1)C1CCN(Cc2nc3ccc(C(=O)O)cc3n2CC2CCO2)CC1
• InChI: InChI=1S/C30H32ClFN6O4/c1-36(28-6-10-33-27(35-28)18-42-26-5-3-20(31)15-23(26)32)21-7-11-37(12-8-21)17-29-34-24-4-2-19(30(39)40)14-25(24)38(29)16-22-9-13-41-22/h2-6,10,14-15,21-22H,7-9,11-13,16-18H2,1H3,(H,39,40)
• InChIKey: FFRZXZDXVWTUSV-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.08
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 166114317) is 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CN(c1ccnc(COc2ccc(Cl)cc2F)n1)C1CCN(Cc2nc3ccc(C(=O)O)cc3n2CC2CCO2)CC1.

What is the InChIKey of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is FFRZXZDXVWTUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O4/c1-36(28-6-10-33-27(35-28)18-42-26-5-3-20(31)15-23(26)32)21-7-11-37(12-8-21)17-29-34-24-4-2-19(30(39)40)14-25(24)38(29)16-22-9-13-41-22/h2-6,10,14-15,21-22H,7-9,11-13,16-18H2,1H3,(H,39,40).

What are the key properties of 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 595.08 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166114317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).