(4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

C24H24ClF3N6O3 — CID 172803768

About (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

(4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 172803768) has the molecular formula C24H24ClF3N6O3 and a molecular weight of 536.94 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 172803768
• Molecular Formula: C24H24ClF3N6O3
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.16
• IUPAC Name: (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(Cl)ccc1C(=O)N1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN6O.C2HF3O2/c1-14-12-15(23)2-5-17(14)22(30)29-10-8-28(9-11-29)21-20(25-16-3-4-16)26-18-6-7-24-13-19(18)27-21;3-2(4,5)1(6)7/h2,5-7,12-13,16H,3-4,8-11H2,1H3,(H,25,26);(H,6,7)
• InChIKey: RFKZWDUYKKEYSN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 172803768) is (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(Cl)ccc1C(=O)N1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is RFKZWDUYKKEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O.C2HF3O2/c1-14-12-15(23)2-5-17(14)22(30)29-10-8-28(9-11-29)21-20(25-16-3-4-16)26-18-6-7-24-13-19(18)27-21;3-2(4,5)1(6)7/h2,5-7,12-13,16H,3-4,8-11H2,1H3,(H,25,26);(H,6,7).

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

(4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 536.94 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).