2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C35H35FN4O4 — CID 155090436

About 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155090436) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 155090436
• Molecular Formula: C35H35FN4O4
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#CC6CC6)cc5F)c4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H35FN4O4/c36-31-18-25(7-6-24-4-5-24)8-9-27(31)23-44-29-3-1-2-28(20-29)39-15-13-38(14-16-39)22-34-37-32-11-10-26(35(41)42)19-33(32)40(34)21-30-12-17-43-30/h1-3,8-11,18-20,24,30H,4-5,12-17,21-23H2,(H,41,42)
• InChIKey: PCFVSOWWBRCAIO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155090436) is 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#CC6CC6)cc5F)c4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is PCFVSOWWBRCAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4/c36-31-18-25(7-6-24-4-5-24)8-9-27(31)23-44-29-3-1-2-28(20-29)39-15-13-38(14-16-39)22-34-37-32-11-10-26(35(41)42)19-33(32)40(34)21-30-12-17-43-30/h1-3,8-11,18-20,24,30H,4-5,12-17,21-23H2,(H,41,42).

What are the key properties of 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 594.69 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]phenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155090436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).