[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

C25H25F4N5O4 — CID 155553228

About [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155553228) has the molecular formula C25H25F4N5O4 and a molecular weight of 535.50 g/mol. Its IUPAC name is [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155553228
• Molecular Formula: C25H25F4N5O4
• Molecular Weight: 535.50 g/mol
• Exact Mass: 535.18
• IUPAC Name: [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24FN5O2.C2HF3O2/c1-31-16-4-5-17(18(24)12-16)21(30)14-7-10-29(11-8-14)23-22(26-15-2-3-15)27-19-6-9-25-13-20(19)28-23;3-2(4,5)1(6)7/h4-6,9,12-15H,2-3,7-8,10-11H2,1H3,(H,26,27);(H,6,7)
• InChIKey: QPVVPOZPDPOZRS-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.50
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155553228) is [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is QPVVPOZPDPOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2.C2HF3O2/c1-31-16-4-5-17(18(24)12-16)21(30)14-7-10-29(11-8-14)23-22(26-15-2-3-15)27-19-6-9-25-13-20(19)28-23;3-2(4,5)1(6)7/h4-6,9,12-15H,2-3,7-8,10-11H2,1H3,(H,26,27);(H,6,7).

What are the key properties of [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 535.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155553228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).