4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

About 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135254831) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	135254831
Molecular Formula	C29H24F3N7O2
Molecular Weight	559.55 g/mol
Exact Mass	559.19
IUPAC Name	4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	CC#CC(=O)N1CC2(CC2)CC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChI	InChI=1S/C29H24F3N7O2/c1-2-3-22(40)39-16-28(9-10-28)15-20(39)26-37-23(24-25(33)35-12-13-38(24)26)17-4-6-18(7-5-17)27(41)36-21-14-19(8-11-34-21)29(30,31)32/h4-8,11-14,20H,9-10,15-16H2,1H3,(H2,33,35)(H,34,36,41)
InChIKey	SJLOYRMFVLDSPD-UHFFFAOYSA-N
XLogP	4.72
TPSA	118.51 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
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-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135254831) is 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CC2(CC2)CC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is SJLOYRMFVLDSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c1-2-3-22(40)39-16-28(9-10-28)15-20(39)26-37-23(24-25(33)35-12-13-38(24)26)17-4-6-18(7-5-17)27(41)36-21-14-19(8-11-34-21)29(30,31)32/h4-8,11-14,20H,9-10,15-16H2,1H3,(H2,33,35)(H,34,36,41).

What are the key properties of 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 559.55 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-(5-but-2-ynoyl-5-azaspiro[2.4]heptan-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135254831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).