4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

About 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90186123) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	90186123
Molecular Formula	C31H32F3N7O2
Molecular Weight	591.64 g/mol
Exact Mass	591.26
IUPAC Name	4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	Cc1nccn2c(C3CCCCN3C(=O)/C=C/CN(C)C)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChI	InChI=1S/C31H32F3N7O2/c1-20-28-27(21-9-11-22(12-10-21)30(43)37-25-19-23(13-14-36-25)31(32,33)34)38-29(41(28)18-15-35-20)24-7-4-5-17-40(24)26(42)8-6-16-39(2)3/h6,8-15,18-19,24H,4-5,7,16-17H2,1-3H3,(H,36,37,43)/b8-6+
InChIKey	BPLNANIWZZXKRC-SOFGYWHQSA-N
XLogP	5.54
TPSA	95.73 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90186123) is 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1nccn2c(C3CCCCN3C(=O)/C=C/CN(C)C)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is BPLNANIWZZXKRC-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-20-28-27(21-9-11-22(12-10-21)30(43)37-25-19-23(13-14-36-25)31(32,33)34)38-29(41(28)18-15-35-20)24-7-4-5-17-40(24)26(42)8-6-16-39(2)3/h6,8-15,18-19,24H,4-5,7,16-17H2,1-3H3,(H,36,37,43)/b8-6+.

What are the key properties of 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 591.64 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90186123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).