2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid

C31H33F2N5O6 — CID 170752120

About 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 170752120) has the molecular formula C31H33F2N5O6 and a molecular weight of 609.63 g/mol. Its IUPAC name is 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 170752120
• Molecular Formula: C31H33F2N5O6
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.24
• IUPAC Name: 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: CO[C@H]1COC[C@H]1n1c(CN2CC[C@H](Oc3ccnc(COc4ccc(F)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H33F2N5O6/c1-18-11-21(44-30-7-9-34-28(36-30)17-43-26-6-4-20(32)13-22(26)33)8-10-37(18)14-29-35-23-5-3-19(31(39)40)12-24(23)38(29)25-15-42-16-27(25)41-2/h3-7,9,12-13,18,21,25,27H,8,10-11,14-17H2,1-2H3,(H,39,40)/t18-,21-,25+,27-/m0/s1
• InChIKey: ODPFLCLXCZGZFN-AOZSMEBSSA-N
• XLogP: 4.40
• TPSA: 121.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid (CID 170752120) is 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid is CO[C@H]1COC[C@H]1n1c(CN2CC[C@H](Oc3ccnc(COc4ccc(F)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is ODPFLCLXCZGZFN-AOZSMEBSSA-N. The full InChI is InChI=1S/C31H33F2N5O6/c1-18-11-21(44-30-7-9-34-28(36-30)17-43-26-6-4-20(32)13-22(26)33)8-10-37(18)14-29-35-23-5-3-19(31(39)40)12-24(23)38(29)25-15-42-16-27(25)41-2/h3-7,9,12-13,18,21,25,27H,8,10-11,14-17H2,1-2H3,(H,39,40)/t18-,21-,25+,27-/m0/s1.

What are the key properties of 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid?

2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 609.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-3-[(3R,4R)-4-methoxyoxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170752120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).