2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid

C28H28FN7O4 — CID 166913554

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid (PubChem CID 166913554) has the molecular formula C28H28FN7O4 and a molecular weight of 545.58 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid
• PubChem CID: 166913554
• Molecular Formula: C28H28FN7O4
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(N3CCN(Cc4cn5nc(C(=O)O)cc5n4CC4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C28H28FN7O4/c29-23-12-19(14-30)4-5-20(23)18-40-26-3-1-2-25(31-26)34-9-7-33(8-10-34)15-21-16-36-27(13-24(32-36)28(37)38)35(21)17-22-6-11-39-22/h1-5,12-13,16,22H,6-11,15,17-18H2,(H,37,38)
• InChIKey: PKLBGWIOJVFONN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 121.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	2.93
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]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid (CID 166913554) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid is N#Cc1ccc(COc2cccc(N3CCN(Cc4cn5nc(C(=O)O)cc5n4CC4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid?

The InChIKey is PKLBGWIOJVFONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O4/c29-23-12-19(14-30)4-5-20(23)18-40-26-3-1-2-25(31-26)34-9-7-33(8-10-34)15-21-16-36-27(13-24(32-36)28(37)38)35(21)17-22-6-11-39-22/h1-5,12-13,16,22H,6-11,15,17-18H2,(H,37,38).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid has a molecular weight of 545.58 g/mol, XLogP of 2.93, 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]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid is sourced from PubChem (CID 166913554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).