4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide

C28H24FN5O3 — CID 135337436

IUPAC4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12
InChIInChI=1S/C28H24FN5O3/c1-3-6-24(35)33-15-5-8-21(33)27-32-26(22-17-30-14-16-34(22)27)18-10-12-19(13-11-18)28(36)31-20-7-4-9-23(37-2)25(20)29/h4,7,9-14,16-17,21H,5,8,15H2,1-2H3,(H,31,36)
InChIKeyMLMBONPOGVHSAB-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.48
Rot. Bonds5

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

4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide (PubChem CID 135337436) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide
PubChem CID135337436
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12
InChIInChI=1S/C28H24FN5O3/c1-3-6-24(35)33-15-5-8-21(33)27-32-26(22-17-30-14-16-34(22)27)18-10-12-19(13-11-18)28(36)31-20-7-4-9-23(37-2)25(20)29/h4,7,9-14,16-17,21H,5,8,15H2,1-2H3,(H,31,36)
InChIKeyMLMBONPOGVHSAB-UHFFFAOYSA-N
XLogP4.48
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide?
The IUPAC name of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide (CID 135337436) is 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide?
The canonical SMILES for 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide is CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12.
What is the InChIKey of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide?
The InChIKey is MLMBONPOGVHSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-3-6-24(35)33-15-5-8-21(33)27-32-26(22-17-30-14-16-34(22)27)18-10-12-19(13-11-18)28(36)31-20-7-4-9-23(37-2)25(20)29/h4,7,9-14,16-17,21H,5,8,15H2,1-2H3,(H,31,36).
What are the key properties of 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide?
4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide has a molecular weight of 497.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2-fluoro-3-methoxyphenyl)benzamide is sourced from PubChem (CID 135337436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).