3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide

C24H24ClF3N6O3 — CID 71035121

About 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide

3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide (PubChem CID 71035121) has the molecular formula C24H24ClF3N6O3 and a molecular weight of 536.94 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide
• PubChem CID: 71035121
• Molecular Formula: C24H24ClF3N6O3
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide
• SMILES: COc1cncc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(CN)c3OC)ccc2Cl)c1
• InChI: InChI=1S/C24H24ClF3N6O3/c1-36-17-6-15(10-32-11-17)19(30)12-34(31)21-7-13(3-4-18(21)25)23(35)33-20-8-16(24(26,27)28)5-14(9-29)22(20)37-2/h3-8,10-12H,9,29-31H2,1-2H3,(H,33,35)/b19-12-
• InChIKey: BWJHASOYGKPQNP-UNOMPAQXSA-N
• XLogP: 4.12
• TPSA: 141.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide (CID 71035121) is 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide is COc1cncc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(CN)c3OC)ccc2Cl)c1.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide?

The InChIKey is BWJHASOYGKPQNP-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H24ClF3N6O3/c1-36-17-6-15(10-32-11-17)19(30)12-34(31)21-7-13(3-4-18(21)25)23(35)33-20-8-16(24(26,27)28)5-14(9-29)22(20)37-2/h3-8,10-12H,9,29-31H2,1-2H3,(H,33,35)/b19-12-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide?

3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide has a molecular weight of 536.94 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-(aminomethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-4-chlorobenzamide is sourced from PubChem (CID 71035121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).