2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H29FN6O5S — CID 162737355

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737355) has the molecular formula C30H29FN6O5S and a molecular weight of 604.66 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737355
• Molecular Formula: C30H29FN6O5S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCS4(=O)=O)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H29FN6O5S/c31-24-14-20(16-32)4-5-22(24)19-42-29-3-1-2-27(34-29)36-11-9-35(10-12-36)18-28-33-25-7-6-21(30(38)39)15-26(25)37(28)17-23-8-13-43(23,40)41/h1-7,14-15,23H,8-13,17-19H2,(H,38,39)/t23-/m0/s1
• InChIKey: FJPQDHPGTOVASF-QHCPKHFHSA-N
• XLogP: 3.23
• TPSA: 141.65 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	604.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737355) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCS4(=O)=O)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is FJPQDHPGTOVASF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29FN6O5S/c31-24-14-20(16-32)4-5-22(24)19-42-29-3-1-2-27(34-29)36-11-9-35(10-12-36)18-28-33-25-7-6-21(30(38)39)15-26(25)37(28)17-23-8-13-43(23,40)41/h1-7,14-15,23H,8-13,17-19H2,(H,38,39)/t23-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 604.66 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-1,1-dioxothietan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).