1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

C27H24ClFN4O2 — CID 135338005

About 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135338005) has the molecular formula C27H24ClFN4O2 and a molecular weight of 490.97 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 135338005
• Molecular Formula: C27H24ClFN4O2
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.16
• IUPAC Name: 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2c(C)nccn12
• InChI: InChI=1S/C27H24ClFN4O2/c1-3-23(34)32-15-5-4-8-21(32)27-31-25(26-17(2)30-14-16-33(26)27)18-10-12-19(13-11-18)35-22-9-6-7-20(28)24(22)29/h3,6-7,9-14,16,21H,1,4-5,8,15H2,2H3/t21-/m0/s1
• InChIKey: NKODSCHFCMUWEZ-NRFANRHFSA-N
• XLogP: 6.53
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 135338005) is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2c(C)nccn12.

What is the InChIKey of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NKODSCHFCMUWEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/c1-3-23(34)32-15-5-4-8-21(32)27-31-25(26-17(2)30-14-16-33(26)27)18-10-12-19(13-11-18)35-22-9-6-7-20(28)24(22)29/h3,6-7,9-14,16,21H,1,4-5,8,15H2,2H3/t21-/m0/s1.

What are the key properties of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 490.97 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135338005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).