4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H25F3N6O3 — CID 135338497

About 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135338497) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 135338497
• Molecular Formula: C29H25F3N6O3
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.19
• IUPAC Name: 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3cncc(OCC)n23)C1
• InChI: InChI=1S/C29H25F3N6O3/c1-3-5-24(39)37-13-11-20(17-37)27-36-26(22-15-33-16-25(38(22)27)41-4-2)18-6-8-19(9-7-18)28(40)35-23-14-21(10-12-34-23)29(30,31)32/h6-10,12,14-16,20H,4,11,13,17H2,1-2H3,(H,34,35,40)/t20-/m1/s1
• InChIKey: CJVXEEDMGNHROP-HXUWFJFHSA-N
• XLogP: 4.80
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135338497) is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3cncc(OCC)n23)C1.

What is the InChIKey of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is CJVXEEDMGNHROP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-3-5-24(39)37-13-11-20(17-37)27-36-26(22-15-33-16-25(38(22)27)41-4-2)18-6-8-19(9-7-18)28(40)35-23-14-21(10-12-34-23)29(30,31)32/h6-10,12,14-16,20H,4,11,13,17H2,1-2H3,(H,34,35,40)/t20-/m1/s1.

What are the key properties of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 562.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135338497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).