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

C26H30F5N5O4 — CID 155530682

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

1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155530682) has the molecular formula C26H30F5N5O4 and a molecular weight of 571.55 g/mol. Its IUPAC name is 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155530682
• Molecular Formula: C26H30F5N5O4
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29F2N5O2.C2HF3O2/c1-15(32)31-12-9-20-21(14-31)28-23(27-17-3-2-4-17)24(29-20)30-10-7-18(8-11-30)33-22-6-5-16(25)13-19(22)26;3-2(4,5)1(6)7/h5-6,13,17-18H,2-4,7-12,14H2,1H3,(H,27,28);(H,6,7)
• InChIKey: GNTKSDILQOPHGZ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155530682) is 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1.O=C(O)C(F)(F)F.

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

The InChIKey is GNTKSDILQOPHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2.C2HF3O2/c1-15(32)31-12-9-20-21(14-31)28-23(27-17-3-2-4-17)24(29-20)30-10-7-18(8-11-30)33-22-6-5-16(25)13-19(22)26;3-2(4,5)1(6)7/h5-6,13,17-18H,2-4,7-12,14H2,1H3,(H,27,28);(H,6,7).

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

1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 571.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155530682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).