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

C29H25F3N6O3 — CID 135337754

IUPAC4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(OCC)n12
InChIInChI=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)
InChIKeyKFLPFCNDPDXMAF-UHFFFAOYSA-N
MW562.55 g/mol
LogP5.15
Rot. Bonds6

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

4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135337754) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID135337754
Molecular FormulaC29H25F3N6O3
Molecular Weight562.55 g/mol
Exact Mass562.19
IUPAC Name4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(OCC)n12
InChIInChI=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)
InChIKeyKFLPFCNDPDXMAF-UHFFFAOYSA-N
XLogP5.15
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(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-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135337754) is 4-[3-(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-(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-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cncc(OCC)n12.
What is the InChIKey of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is KFLPFCNDPDXMAF-UHFFFAOYSA-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).
What are the key properties of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-(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-(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 135337754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).