4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane

C30H35F3N6O4 — CID 145112454

About 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane

4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane (PubChem CID 145112454) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane.

Molecular Properties

• Compound Name: 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane
• PubChem CID: 145112454
• Molecular Formula: C30H35F3N6O4
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.27
• IUPAC Name: 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane
• SMILES: CC.CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1ncn2ccnc(N)c12.O=C(O)C1CCCCC1
• InChI: InChI=1S/C21H17F3N6O2.C7H12O2.C2H6/c1-2-32-15-9-12(20(31)29-16-10-13(5-6-26-16)21(22,23)24)3-4-14(15)17-18-19(25)27-7-8-30(18)11-28-17;8-7(9)6-4-2-1-3-5-6;1-2/h3-11H,2H2,1H3,(H2,25,27)(H,26,29,31);6H,1-5H2,(H,8,9);1-2H3
• InChIKey: SVNUNSWJVCNATO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane?

The IUPAC name of 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane (CID 145112454) is 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane.

What is the SMILES notation for 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane?

The canonical SMILES for 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane is CC.CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1ncn2ccnc(N)c12.O=C(O)C1CCCCC1.

What is the InChIKey of 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane?

The InChIKey is SVNUNSWJVCNATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2.C7H12O2.C2H6/c1-2-32-15-9-12(20(31)29-16-10-13(5-6-26-16)21(22,23)24)3-4-14(15)17-18-19(25)27-7-8-30(18)11-28-17;8-7(9)6-4-2-1-3-5-6;1-2/h3-11H,2H2,1H3,(H2,25,27)(H,26,29,31);6H,1-5H2,(H,8,9);1-2H3.

What are the key properties of 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane?

4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane has a molecular weight of 600.64 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-aminoimidazo[1,5-a]pyrazin-1-yl)-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclohexanecarboxylic acid;ethane is sourced from PubChem (CID 145112454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).