1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H24F3N5O2 — CID 146259646

About 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146259646) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 146259646
• Molecular Formula: C27H24F3N5O2
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C27H24F3N5O2/c1-2-22(36)34-14-3-4-21(34)26-33-23(24-25(31)32-13-15-35(24)26)18-7-11-20(12-8-18)37-16-17-5-9-19(10-6-17)27(28,29)30/h2,5-13,15,21H,1,3-4,14,16H2,(H2,31,32)/t21-/m0/s1
• InChIKey: UPAXJUYQFCQSOI-NRFANRHFSA-N
• XLogP: 5.43
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 146259646) is 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(N)nccn12.

What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is UPAXJUYQFCQSOI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-2-22(36)34-14-3-4-21(34)26-33-23(24-25(31)32-13-15-35(24)26)18-7-11-20(12-8-18)37-16-17-5-9-19(10-6-17)27(28,29)30/h2,5-13,15,21H,1,3-4,14,16H2,(H2,31,32)/t21-/m0/s1.

What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 507.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[8-amino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146259646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).