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

C29H24F4N6O3 — CID 135337843

IUPAC4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1
InChIInChI=1S/C29H24F4N6O3/c1-3-5-24(40)38-11-9-18(16-38)27-37-26(22-14-34-15-25(39(22)27)42-4-2)20-7-6-17(12-21(20)30)28(41)36-23-13-19(8-10-35-23)29(31,32)33/h6-8,10,12-15,18H,4,9,11,16H2,1-2H3,(H,35,36,41)
InChIKeyIPGSBOAMOORPHZ-UHFFFAOYSA-N
MW580.54 g/mol
LogP4.94
Rot. Bonds6

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

4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135337843) has the molecular formula C29H24F4N6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is 4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID135337843
Molecular FormulaC29H24F4N6O3
Molecular Weight580.54 g/mol
Exact Mass580.18
IUPAC Name4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1
InChIInChI=1S/C29H24F4N6O3/c1-3-5-24(40)38-11-9-18(16-38)27-37-26(22-14-34-15-25(39(22)27)42-4-2)20-7-6-17(12-21(20)30)28(41)36-23-13-19(8-10-35-23)29(31,32)33/h6-8,10,12-15,18H,4,9,11,16H2,1-2H3,(H,35,36,41)
InChIKeyIPGSBOAMOORPHZ-UHFFFAOYSA-N
XLogP4.94
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 54.94
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-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135337843) is 4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3cncc(OCC)n23)C1.
What is the InChIKey of 4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IPGSBOAMOORPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c1-3-5-24(40)38-11-9-18(16-38)27-37-26(22-14-34-15-25(39(22)27)42-4-2)20-7-6-17(12-21(20)30)28(41)36-23-13-19(8-10-35-23)29(31,32)33/h6-8,10,12-15,18H,4,9,11,16H2,1-2H3,(H,35,36,41).
What are the key properties of 4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-(1-but-2-ynoylpyrrolidin-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 580.54 g/mol, XLogP of 4.94, 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-3-yl)-5-ethoxyimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135337843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).