2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid

C31H31FN8O3 — CID 166913329

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid (PubChem CID 166913329) has the molecular formula C31H31FN8O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid
• PubChem CID: 166913329
• Molecular Formula: C31H31FN8O3
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.25
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)cn2cc(C(=O)O)cc12
• InChI: InChI=1S/C31H31FN8O3/c1-2-37-21-34-15-25(37)19-40-26(18-39-16-24(31(41)42)13-30(39)40)17-36-8-10-38(11-9-36)28-4-3-5-29(35-28)43-20-23-7-6-22(14-33)12-27(23)32/h3-7,12-13,15-16,18,21H,2,8-11,17,19-20H2,1H3,(H,41,42)
• InChIKey: GIQVYQHSBYHGCY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 116.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	4.01
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-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid (CID 166913329) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid is CCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)cn2cc(C(=O)O)cc12.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid?

The InChIKey is GIQVYQHSBYHGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O3/c1-2-37-21-34-15-25(37)19-40-26(18-39-16-24(31(41)42)13-30(39)40)17-36-8-10-38(11-9-36)28-4-3-5-29(35-28)43-20-23-7-6-22(14-33)12-27(23)32/h3-7,12-13,15-16,18,21H,2,8-11,17,19-20H2,1H3,(H,41,42).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid has a molecular weight of 582.64 g/mol, XLogP of 4.01, 10 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-[(3-ethylimidazol-4-yl)methyl]pyrrolo[1,2-a]imidazole-6-carboxylic acid is sourced from PubChem (CID 166913329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).