1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea

C28H25F3N6O — CID 129228964

About 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 129228964) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 129228964
• Molecular Formula: C28H25F3N6O
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.20
• IUPAC Name: 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC[C@@H](C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
• InChI: InChI=1S/C28H25F3N6O/c1-3-16(2)26-36-23(24-25(32)33-13-14-37(24)26)21-11-12-22(20-10-5-4-9-19(20)21)35-27(38)34-18-8-6-7-17(15-18)28(29,30)31/h4-16H,3H2,1-2H3,(H2,32,33)(H2,34,35,38)/t16-/m1/s1
• InChIKey: NBARUWBZZSDVMK-MRXNPFEDSA-N
• XLogP: 7.31
• TPSA: 97.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 129228964) is 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC[C@@H](C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12.

What is the InChIKey of 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is NBARUWBZZSDVMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-3-16(2)26-36-23(24-25(32)33-13-14-37(24)26)21-11-12-22(20-10-5-4-9-19(20)21)35-27(38)34-18-8-6-7-17(15-18)28(29,30)31/h4-16H,3H2,1-2H3,(H2,32,33)(H2,34,35,38)/t16-/m1/s1.

What are the key properties of 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 518.54 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129228964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).