2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid

C31H26ClFN6O2 — CID 171827026

About 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid

2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 171827026) has the molecular formula C31H26ClFN6O2 and a molecular weight of 569.04 g/mol. Its IUPAC name is 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171827026
• Molecular Formula: C31H26ClFN6O2
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.18
• IUPAC Name: 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid
• SMILES: N#CC1(Cn2c(CN3CCn4c(nc5c(Cc6ccc(Cl)cc6F)cccc54)C3)nc3ccc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C31H26ClFN6O2/c32-22-6-4-19(23(33)14-22)12-20-2-1-3-25-29(20)36-28-16-37(10-11-38(25)28)15-27-35-24-7-5-21(30(40)41)13-26(24)39(27)18-31(17-34)8-9-31/h1-7,13-14H,8-12,15-16,18H2,(H,40,41)
• InChIKey: OFKKGYQAABEGBA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid (CID 171827026) is 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid is N#CC1(Cn2c(CN3CCn4c(nc5c(Cc6ccc(Cl)cc6F)cccc54)C3)nc3ccc(C(=O)O)cc32)CC1.

What is the InChIKey of 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is OFKKGYQAABEGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN6O2/c32-22-6-4-19(23(33)14-22)12-20-2-1-3-25-29(20)36-28-16-37(10-11-38(25)28)15-27-35-24-7-5-21(30(40)41)13-26(24)39(27)18-31(17-34)8-9-31/h1-7,13-14H,8-12,15-16,18H2,(H,40,41).

What are the key properties of 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid?

2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 569.04 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[(1-cyanocyclopropyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171827026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).