2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H30F2N4O4 — CID 167451382

About 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167451382) has the molecular formula C34H30F2N4O4 and a molecular weight of 596.63 g/mol. Its IUPAC name is 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167451382
• Molecular Formula: C34H30F2N4O4
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(C2C=C(F)c3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
• InChI: InChI=1S/C34H30F2N4O4/c35-27-14-20(17-37)4-6-25(27)31-16-28(36)26-3-1-2-24(33(26)44-31)21-8-11-39(12-9-21)19-32-38-29-7-5-22(34(41)42)15-30(29)40(32)18-23-10-13-43-23/h1-7,14-16,21,23,31H,8-13,18-19H2,(H,41,42)/t23-,31?/m0/s1
• InChIKey: HQXNIZYOMJQSCS-YNBNEFOKSA-N
• XLogP: 6.36
• TPSA: 100.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167451382) is 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(C2C=C(F)c3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.

What is the InChIKey of 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HQXNIZYOMJQSCS-YNBNEFOKSA-N. The full InChI is InChI=1S/C34H30F2N4O4/c35-27-14-20(17-37)4-6-25(27)31-16-28(36)26-3-1-2-24(33(26)44-31)21-8-11-39(12-9-21)19-32-38-29-7-5-22(34(41)42)15-30(29)40(32)18-23-10-13-43-23/h1-7,14-16,21,23,31H,8-13,18-19H2,(H,41,42)/t23-,31?/m0/s1.

What are the key properties of 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 596.63 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167451382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).