N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane

C27H32F4N8O3 — CID 143285876

About N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane

N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane (PubChem CID 143285876) has the molecular formula C27H32F4N8O3 and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane
• PubChem CID: 143285876
• Molecular Formula: C27H32F4N8O3
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.25
• IUPAC Name: N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane
• SMILES: CC.CCCn1c(=O)n(C2CCC2)c(=O)c2[nH]c(-c3cc(N(CCF)C(=O)c4ccc(C(F)(F)F)nc4)nn3C)nc21
• InChI: InChI=1S/C25H26F4N8O3.C2H6/c1-3-10-36-21-19(23(39)37(24(36)40)15-5-4-6-15)31-20(32-21)16-12-18(33-34(16)2)35(11-9-26)22(38)14-7-8-17(30-13-14)25(27,28)29;1-2/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,31,32);1-2H3
• InChIKey: HVDGQWGCGXIILI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 123.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

The IUPAC name of N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane (CID 143285876) is N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane.

What is the SMILES notation for N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

The canonical SMILES for N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane is CC.CCCn1c(=O)n(C2CCC2)c(=O)c2[nH]c(-c3cc(N(CCF)C(=O)c4ccc(C(F)(F)F)nc4)nn3C)nc21.

What is the InChIKey of N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

The InChIKey is HVDGQWGCGXIILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N8O3.C2H6/c1-3-10-36-21-19(23(39)37(24(36)40)15-5-4-6-15)31-20(32-21)16-12-18(33-34(16)2)35(11-9-26)22(38)14-7-8-17(30-13-14)25(27,28)29;1-2/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,31,32);1-2H3.

What are the key properties of N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane has a molecular weight of 592.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-cyclobutyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-N-(2-fluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 143285876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).