4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

C₃₀H₃₂F₂N₄O₂ — CID 145112484

About 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 145112484) has the molecular formula C₃₀H₃₂F₂N₄O₂ and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 145112484
• Molecular Formula: C₃₀H₃₂F₂N₄O₂
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC(c1ccc(-c2nc(C3(C)CCC(C)(C(=O)O)CC3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1
• InChI: InChI=1S/C30H32F2N4O2/c1-18(21-5-4-6-22(17-21)25(31)32)19-7-9-20(10-8-19)23-24-26(33)34-15-16-36(24)27(35-23)29(2)11-13-30(3,14-12-29)28(37)38/h4-10,15-18,25H,11-14H2,1-3H3,(H2,33,34)(H,37,38)
• InChIKey: GMXGJFFGPKIHOZ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 93.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (CID 145112484) is 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is CC(c1ccc(-c2nc(C3(C)CCC(C)(C(=O)O)CC3)n3ccnc(N)c23)cc1)c1cccc(C(F)F)c1.

What is the InChIKey of 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is GMXGJFFGPKIHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-18(21-5-4-6-22(17-21)25(31)32)19-7-9-20(10-8-19)23-24-26(33)34-15-16-36(24)27(35-23)29(2)11-13-30(3,14-12-29)28(37)38/h4-10,15-18,25H,11-14H2,1-3H3,(H2,33,34)(H,37,38).

What are the key properties of 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?

4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 145112484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145112484 — identifiers, structure, computed properties (public domain)

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