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

C32H32FN5O3 — CID 135337446

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

(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 135337446) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 135337446
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: (E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• SMILES: COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccncc34)cc2)c1F
• InChI: InChI=1S/C32H32FN5O3/c1-32(2,3)17-23(18-34)31(39)37-15-6-7-22(20-37)30-36-29(25-19-35-14-16-38(25)30)21-10-12-24(13-11-21)41-27-9-5-8-26(40-4)28(27)33/h5,8-14,16-17,19,22H,6-7,15,20H2,1-4H3/b23-17+/t22-/m1/s1
• InChIKey: YUUMOSQDRPMRPM-PLPWKKLYSA-N
• XLogP: 6.54
• TPSA: 92.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	6.54
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-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of (E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 135337446) is (E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

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

The canonical SMILES for (E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)n4ccncc34)cc2)c1F.

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

The InChIKey is YUUMOSQDRPMRPM-PLPWKKLYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-32(2,3)17-23(18-34)31(39)37-15-6-7-22(20-37)30-36-29(25-19-35-14-16-38(25)30)21-10-12-24(13-11-21)41-27-9-5-8-26(40-4)28(27)33/h5,8-14,16-17,19,22H,6-7,15,20H2,1-4H3/b23-17+/t22-/m1/s1.

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

(E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 553.64 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 135337446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).