8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

C23H27ClF4N4O4 — CID 11785948

About 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 11785948) has the molecular formula C23H27ClF4N4O4 and a molecular weight of 534.94 g/mol. Its IUPAC name is 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-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-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 11785948
• Molecular Formula: C23H27ClF4N4O4
• Molecular Weight: 534.94 g/mol
• Exact Mass: 534.17
• IUPAC Name: 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1cc(F)c(OC)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26ClFN4O2.C2HF3O2/c1-5-7-8-26(6-2)17-9-13(3)24-21-20(17)25-19(28)12-27(21)16-11-15(23)18(29-4)10-14(16)22;3-2(4,5)1(6)7/h9-11H,5-8,12H2,1-4H3,(H,25,28);(H,6,7)
• InChIKey: PHHXKHYTRZHNOP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.94
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-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-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (CID 11785948) is 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-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-5-fluoro-4-methoxyphenyl)-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-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1cc(F)c(OC)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is PHHXKHYTRZHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2.C2HF3O2/c1-5-7-8-26(6-2)17-9-13(3)24-21-20(17)25-19(28)12-27(21)16-11-15(23)18(29-4)10-14(16)22;3-2(4,5)1(6)7/h9-11H,5-8,12H2,1-4H3,(H,25,28);(H,6,7).

What are the key properties of 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?

8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 534.94 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11785948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).