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

C30H29F3N6O3 — CID 71513831

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

4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71513831) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[3-[(2S)-1-[(E)-4-methoxybut-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-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71513831
• Molecular Formula: C30H29F3N6O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: 4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COC/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(C)nccn12
• InChI: InChI=1S/C30H29F3N6O3/c1-19-27-26(20-8-10-21(11-9-20)29(41)36-24-18-22(12-13-35-24)30(31,32)33)37-28(39(27)16-14-34-19)23-6-3-4-15-38(23)25(40)7-5-17-42-2/h5,7-14,16,18,23H,3-4,6,15,17H2,1-2H3,(H,35,36,41)/b7-5+/t23-/m0/s1
• InChIKey: HWAIQBMAPCAXME-BVBLWJPBSA-N
• XLogP: 5.63
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-[(E)-4-methoxybut-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-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71513831) is 4-[3-[(2S)-1-[(E)-4-methoxybut-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-[(2S)-1-[(E)-4-methoxybut-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-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COC/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(C)nccn12.

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

The InChIKey is HWAIQBMAPCAXME-BVBLWJPBSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-19-27-26(20-8-10-21(11-9-20)29(41)36-24-18-22(12-13-35-24)30(31,32)33)37-28(39(27)16-14-34-19)23-6-3-4-15-38(23)25(40)7-5-17-42-2/h5,7-14,16,18,23H,3-4,6,15,17H2,1-2H3,(H,35,36,41)/b7-5+/t23-/m0/s1.

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

4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 578.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71513831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).