4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C29H28N6O3 — CID 135338379

IUPAC4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(C)ncc(OCC)n23)C1
InChIInChI=1S/C29H28N6O3/c1-4-8-24(36)34-16-14-22(18-34)28-33-26(27-19(3)31-17-25(35(27)28)38-5-2)20-10-12-21(13-11-20)29(37)32-23-9-6-7-15-30-23/h6-7,9-13,15,17,22H,5,14,16,18H2,1-3H3,(H,30,32,37)/t22-/m1/s1
InChIKeyNEZLYJBYSIMLDO-JOCHJYFZSA-N
MW508.58 g/mol
LogP4.09
Rot. Bonds6

About 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 135338379) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID135338379
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(C)ncc(OCC)n23)C1
InChIInChI=1S/C29H28N6O3/c1-4-8-24(36)34-16-14-22(18-34)28-33-26(27-19(3)31-17-25(35(27)28)38-5-2)20-10-12-21(13-11-20)29(37)32-23-9-6-7-15-30-23/h6-7,9-13,15,17,22H,5,14,16,18H2,1-3H3,(H,30,32,37)/t22-/m1/s1
InChIKeyNEZLYJBYSIMLDO-JOCHJYFZSA-N
XLogP4.09
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135338498
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
4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 135337923
4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide;4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 159101691
4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 135338374
4-[8-amino-3-[1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71223125
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[1-[[(3S)-1-but-2-ynoylpiperidin-3-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521499
4-[1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521476
4-[8-(but-2-ynoylamino)-3-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 155718109
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
4-[4-amino-1-(1-but-2-ynoylpiperidin-3-yl)-7-chloropyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521396

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 135338379) is 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(C)ncc(OCC)n23)C1.
What is the InChIKey of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is NEZLYJBYSIMLDO-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-4-8-24(36)34-16-14-22(18-34)28-33-26(27-19(3)31-17-25(35(27)28)38-5-2)20-10-12-21(13-11-20)29(37)32-23-9-6-7-15-30-23/h6-7,9-13,15,17,22H,5,14,16,18H2,1-3H3,(H,30,32,37)/t22-/m1/s1.
What are the key properties of 4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-5-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 508.58 g/mol, XLogP of 4.09, 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-ethoxy-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 135338379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).