5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C23H20F4N8O2 — CID 129044859

About 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 129044859) has the molecular formula C23H20F4N8O2 and a molecular weight of 516.46 g/mol. Its IUPAC name is 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
• PubChem CID: 129044859
• Molecular Formula: C23H20F4N8O2
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.16
• IUPAC Name: 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
• SMILES: C/C(N)=N/N(N)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C23H20F4N8O2/c1-13(28)33-35(29)11-16-10-21(31-12-30-16)37-17-3-5-20-14(8-17)6-7-34(20)22(36)32-15-2-4-19(24)18(9-15)23(25,26)27/h2-10,12H,11,29H2,1H3,(H2,28,33)(H,32,36)
• InChIKey: AGNBDUFCBSSTQS-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 136.68 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	516.46
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The IUPAC name of 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 129044859) is 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

What is the SMILES notation for 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The canonical SMILES for 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is C/C(N)=N/N(N)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1.

What is the InChIKey of 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The InChIKey is AGNBDUFCBSSTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N8O2/c1-13(28)33-35(29)11-16-10-21(31-12-30-16)37-17-3-5-20-14(8-17)6-7-34(20)22(36)32-15-2-4-19(24)18(9-15)23(25,26)27/h2-10,12H,11,29H2,1H3,(H2,28,33)(H,32,36).

What are the key properties of 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 516.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 129044859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).