N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C27H28ClF3N6O4 — CID 146560349

About N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 146560349) has the molecular formula C27H28ClF3N6O4 and a molecular weight of 593.01 g/mol. Its IUPAC name is N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• PubChem CID: 146560349
• Molecular Formula: C27H28ClF3N6O4
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• SMILES: COc1cc(OC)c(Cl)c(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C27H28ClF3N6O4/c1-26(39,27(29,30)31)25(38)32-8-5-9-37(22-11-18(40-3)12-23(41-4)24(22)28)17-6-7-19-20(10-17)35-21(14-33-19)16-13-34-36(2)15-16/h6-7,10-15,39H,5,8-9H2,1-4H3,(H,32,38)
• InChIKey: ZUUSJCKGOGSMRX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 146560349) is N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is COc1cc(OC)c(Cl)c(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The InChIKey is ZUUSJCKGOGSMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O4/c1-26(39,27(29,30)31)25(38)32-8-5-9-37(22-11-18(40-3)12-23(41-4)24(22)28)17-6-7-19-20(10-17)35-21(14-33-19)16-13-34-36(2)15-16/h6-7,10-15,39H,5,8-9H2,1-4H3,(H,32,38).

What are the key properties of N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 593.01 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 146560349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).