4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

About 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123199553) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	123199553
Molecular Formula	C30H33F3N8O2
Molecular Weight	594.64 g/mol
Exact Mass	594.27
IUPAC Name	4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	CN(C)CC=CC(O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChI	InChI=1S/C30H33F3N8O2/c1-39(2)15-5-7-24(42)40-16-4-3-6-22(40)28-38-25(26-27(34)36-14-17-41(26)28)19-8-10-20(11-9-19)29(43)37-23-18-21(12-13-35-23)30(31,32)33/h5,7-14,17-18,22,24,42H,3-4,6,15-16H2,1-2H3,(H2,34,36)(H,35,37,43)
InChIKey	FNJVHMSOSBXHSI-UHFFFAOYSA-N
XLogP	4.61
TPSA	124.91 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123199553) is 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C)CC=CC(O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is FNJVHMSOSBXHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-39(2)15-5-7-24(42)40-16-4-3-6-22(40)28-38-25(26-27(34)36-14-17-41(26)28)19-8-10-20(11-9-19)29(43)37-23-18-21(12-13-35-23)30(31,32)33/h5,7-14,17-18,22,24,42H,3-4,6,15-16H2,1-2H3,(H2,34,36)(H,35,37,43).

What are the key properties of 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 594.64 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[1-[4-(dimethylamino)-1-hydroxybut-2-enyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123199553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).