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

C29H28F3N7O3 — CID 71222796

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

4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222796) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71222796
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: 4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1nccn2c(C3CCCN(C(=O)C4(O)CCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C29H28F3N7O3/c30-29(31,32)20-8-11-34-21(15-20)36-26(40)18-6-4-17(5-7-18)22-23-24(33)35-12-14-39(23)25(37-22)19-3-1-13-38(16-19)27(41)28(42)9-2-10-28/h4-8,11-12,14-15,19,42H,1-3,9-10,13,16H2,(H2,33,35)(H,34,36,40)
• InChIKey: ZIUKSKPVXCWRBR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222796) is 4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-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-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c(C3CCCN(C(=O)C4(O)CCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

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

The InChIKey is ZIUKSKPVXCWRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c30-29(31,32)20-8-11-34-21(15-20)36-26(40)18-6-4-17(5-7-18)22-23-24(33)35-12-14-39(23)25(37-22)19-3-1-13-38(16-19)27(41)28(42)9-2-10-28/h4-8,11-12,14-15,19,42H,1-3,9-10,13,16H2,(H2,33,35)(H,34,36,40).

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

4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 579.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).