4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide

C25H24F3N7O4 — CID 58450669

About 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide

4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide (PubChem CID 58450669) has the molecular formula C25H24F3N7O4 and a molecular weight of 543.51 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide
• PubChem CID: 58450669
• Molecular Formula: C25H24F3N7O4
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.18
• IUPAC Name: 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide
• SMILES: NC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1NCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H24F3N7O4/c26-25(27,28)24(37)34-10-8-33(9-11-34)18-6-4-17(5-7-18)32-22-13-21(20(15-31-22)23(29)36)30-14-16-2-1-3-19(12-16)35(38)39/h1-7,12-13,15H,8-11,14H2,(H2,29,36)(H2,30,31,32)
• InChIKey: AMTGGXMEHZTDFE-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 146.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide?

The IUPAC name of 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide (CID 58450669) is 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide.

What is the SMILES notation for 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide?

The canonical SMILES for 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1NCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide?

The InChIKey is AMTGGXMEHZTDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O4/c26-25(27,28)24(37)34-10-8-33(9-11-34)18-6-4-17(5-7-18)32-22-13-21(20(15-31-22)23(29)36)30-14-16-2-1-3-19(12-16)35(38)39/h1-7,12-13,15H,8-11,14H2,(H2,29,36)(H2,30,31,32).

What are the key properties of 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide?

4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 58450669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).