2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

C37H37FN8O2 — CID 162737955

About 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid

2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737955) has the molecular formula C37H37FN8O2 and a molecular weight of 644.76 g/mol. Its IUPAC name is 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737955
• Molecular Formula: C37H37FN8O2
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.30
• IUPAC Name: 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1ccnc1Cn1c(CN2CCC3(c4cccc(N5CCc6cc(C#N)cc(F)c6C5)n4)C(C)C3C2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C37H37FN8O2/c1-3-44-14-11-40-34(44)22-46-31-17-26(36(47)48)7-8-30(31)41-35(46)21-43-13-10-37(23(2)28(37)20-43)32-5-4-6-33(42-32)45-12-9-25-15-24(18-39)16-29(38)27(25)19-45/h4-8,11,14-17,23,28H,3,9-10,12-13,19-22H2,1-2H3,(H,47,48)
• InChIKey: COOYNFVHICMZDK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 162737955) is 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is CCn1ccnc1Cn1c(CN2CCC3(c4cccc(N5CCc6cc(C#N)cc(F)c6C5)n4)C(C)C3C2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is COOYNFVHICMZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN8O2/c1-3-44-14-11-40-34(44)22-46-31-17-26(36(47)48)7-8-30(31)41-35(46)21-43-13-10-37(23(2)28(37)20-43)32-5-4-6-33(42-32)45-12-9-25-15-24(18-39)16-29(38)27(25)19-45/h4-8,11,14-17,23,28H,3,9-10,12-13,19-22H2,1-2H3,(H,47,48).

What are the key properties of 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 644.76 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(1-ethylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).