2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

C24H31F4N5O4 — CID 131734030

About 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 131734030) has the molecular formula C24H31F4N5O4 and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 131734030
• Molecular Formula: C24H31F4N5O4
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CNCC4)CC2)c(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H30FN5O2.C2HF3O2/c1-14(2)25-21-22(27-18-6-9-24-13-19(18)26-21)28-10-7-15(8-11-28)30-20-5-4-16(29-3)12-17(20)23;3-2(4,5)1(6)7/h4-5,12,14-15,24H,6-11,13H2,1-3H3,(H,25,26);(H,6,7)
• InChIKey: WTJNIJRSADUPTB-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (CID 131734030) is 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CNCC4)CC2)c(F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is WTJNIJRSADUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2.C2HF3O2/c1-14(2)25-21-22(27-18-6-9-24-13-19(18)26-21)28-10-7-15(8-11-28)30-20-5-4-16(29-3)12-17(20)23;3-2(4,5)1(6)7/h4-5,12,14-15,24H,6-11,13H2,1-3H3,(H,25,26);(H,6,7).

What are the key properties of 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?

2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 529.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131734030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).