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

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

4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135337751) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	135337751
Molecular Formula	C29H25F3N6O3
Molecular Weight	562.55 g/mol
Exact Mass	562.19
IUPAC Name	4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(OCC)n12
InChI	InChI=1S/C29H25F3N6O3/c1-3-6-24(39)37-14-5-7-21(37)27-36-26(22-16-33-17-25(38(22)27)41-4-2)18-8-10-19(11-9-18)28(40)35-23-15-20(12-13-34-23)29(30,31)32/h8-13,15-17,21H,4-5,7,14H2,1-2H3,(H,34,35,40)/t21-/m0/s1
InChIKey	KFLPFCNDPDXMAF-NRFANRHFSA-N
XLogP	5.15
TPSA	101.72 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135337751) is 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(OCC)n12.

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

The InChIKey is KFLPFCNDPDXMAF-NRFANRHFSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-3-6-24(39)37-14-5-7-21(37)27-36-26(22-16-33-17-25(38(22)27)41-4-2)18-8-10-19(11-9-18)28(40)35-23-15-20(12-13-34-23)29(30,31)32/h8-13,15-17,21H,4-5,7,14H2,1-2H3,(H,34,35,40)/t21-/m0/s1.

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

4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-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 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135337751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).