(E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C31H30FN5O3 — CID 135337720

About (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 135337720) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 135337720
• Molecular Formula: C31H30FN5O3
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.23
• IUPAC Name: (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• SMILES: COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN4C(=O)/C(C#N)=C/C(C)(C)C)n4ccncc34)cc2)c1F
• InChI: InChI=1S/C31H30FN5O3/c1-31(2,3)17-21(18-33)30(38)37-15-6-7-23(37)29-35-28(24-19-34-14-16-36(24)29)20-10-12-22(13-11-20)40-26-9-5-8-25(39-4)27(26)32/h5,8-14,16-17,19,23H,6-7,15H2,1-4H3/b21-17+/t23-/m0/s1
• InChIKey: WHRMYOHREPCBCY-WTKRLXQWSA-N
• XLogP: 6.50
• TPSA: 92.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 135337720) is (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN4C(=O)/C(C#N)=C/C(C)(C)C)n4ccncc34)cc2)c1F.

What is the InChIKey of (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The InChIKey is WHRMYOHREPCBCY-WTKRLXQWSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-31(2,3)17-21(18-33)30(38)37-15-6-7-23(37)29-35-28(24-19-34-14-16-36(24)29)20-10-12-22(13-11-20)40-26-9-5-8-25(39-4)27(26)32/h5,8-14,16-17,19,23H,6-7,15H2,1-4H3/b21-17+/t23-/m0/s1.

What are the key properties of (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

(E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 539.61 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 135337720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).