3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

C23H23ClF4N6O2 — CID 127024341

About 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024341) has the molecular formula C23H23ClF4N6O2 and a molecular weight of 526.92 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 127024341
• Molecular Formula: C23H23ClF4N6O2
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.15
• IUPAC Name: 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Fc1ccc(Cl)cc1CN1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22ClFN6.C2HF3O2/c22-15-1-4-17(23)14(11-15)13-28-7-9-29(10-8-28)21-20(25-16-2-3-16)26-18-5-6-24-12-19(18)27-21;3-2(4,5)1(6)7/h1,4-6,11-12,16H,2-3,7-10,13H2,(H,25,26);(H,6,7)
• InChIKey: VKYCRWYQPOOHML-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (CID 127024341) is 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is Fc1ccc(Cl)cc1CN1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is VKYCRWYQPOOHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6.C2HF3O2/c22-15-1-4-17(23)14(11-15)13-28-7-9-29(10-8-28)21-20(25-16-2-3-16)26-18-5-6-24-12-19(18)27-21;3-2(4,5)1(6)7/h1,4-6,11-12,16H,2-3,7-10,13H2,(H,25,26);(H,6,7).

What are the key properties of 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 526.92 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).