2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid

C30H30FN7O4 — CID 167053266

About 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid

2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid (PubChem CID 167053266) has the molecular formula C30H30FN7O4 and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid
• PubChem CID: 167053266
• Molecular Formula: C30H30FN7O4
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.23
• IUPAC Name: 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid
• SMILES: C[C@H]1[C@H]2CN(Cc3nc4[nH]c(C(=O)O)nc4n3C[C@@H]3CCO3)CC[C@]21c1cccc(OCc2ccc(C#N)cc2F)n1
• InChI: InChI=1S/C30H30FN7O4/c1-17-21-14-37(15-24-34-26-28(36-27(35-26)29(39)40)38(24)13-20-7-10-41-20)9-8-30(17,21)23-3-2-4-25(33-23)42-16-19-6-5-18(12-32)11-22(19)31/h2-6,11,17,20-21H,7-10,13-16H2,1H3,(H,35,36)(H,39,40)/t17-,20-,21+,30+/m0/s1
• InChIKey: FOEYBRWGQLUHHD-DJYUFEDWSA-N
• XLogP: 3.64
• TPSA: 142.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid (CID 167053266) is 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid is C[C@H]1[C@H]2CN(Cc3nc4[nH]c(C(=O)O)nc4n3C[C@@H]3CCO3)CC[C@]21c1cccc(OCc2ccc(C#N)cc2F)n1.

What is the InChIKey of 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid?

The InChIKey is FOEYBRWGQLUHHD-DJYUFEDWSA-N. The full InChI is InChI=1S/C30H30FN7O4/c1-17-21-14-37(15-24-34-26-28(36-27(35-26)29(39)40)38(24)13-20-7-10-41-20)9-8-30(17,21)23-3-2-4-25(33-23)42-16-19-6-5-18(12-32)11-22(19)31/h2-6,11,17,20-21H,7-10,13-16H2,1H3,(H,35,36)(H,39,40)/t17-,20-,21+,30+/m0/s1.

What are the key properties of 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid?

2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid has a molecular weight of 571.61 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,6R,7S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-7-methyl-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6H-imidazo[4,5-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 167053266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).