8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

C25H32ClF3N4O3 — CID 11752877

About 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 11752877) has the molecular formula C25H32ClF3N4O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 11752877
• Molecular Formula: C25H32ClF3N4O3
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.21
• IUPAC Name: 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H31ClN4O.C2HF3O2/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24;3-2(4,5)1(6)7/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29);(H,6,7)
• InChIKey: HDRUIZCLTMSFAW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (CID 11752877) is 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is HDRUIZCLTMSFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O.C2HF3O2/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24;3-2(4,5)1(6)7/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29);(H,6,7).

What are the key properties of 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?

8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 529.00 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[butyl(ethyl)amino]-4-(2-chloro-4-propan-2-ylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11752877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).