1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid

C25H30F5N5O4 — CID 155551686

About 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155551686) has the molecular formula C25H30F5N5O4 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155551686
• Molecular Formula: C25H30F5N5O4
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.22
• IUPAC Name: 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29F2N5O2.C2HF3O2/c1-14(2)26-22-23(28-20-13-30(15(3)31)11-8-19(20)27-22)29-9-6-17(7-10-29)32-21-5-4-16(24)12-18(21)25;3-2(4,5)1(6)7/h4-5,12,14,17H,6-11,13H2,1-3H3,(H,26,27);(H,6,7)
• InChIKey: CFJNYIOBDPVJOV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155551686) is 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is CFJNYIOBDPVJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2.C2HF3O2/c1-14(2)26-22-23(28-20-13-30(15(3)31)11-8-19(20)27-22)29-9-6-17(7-10-29)32-21-5-4-16(24)12-18(21)25;3-2(4,5)1(6)7/h4-5,12,14,17H,6-11,13H2,1-3H3,(H,26,27);(H,6,7).

What are the key properties of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 559.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155551686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).