N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide

C20H25Cl2F3N6O2S — CID 153275835

About N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide

N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide (PubChem CID 153275835) has the molecular formula C20H25Cl2F3N6O2S and a molecular weight of 541.43 g/mol. Its IUPAC name is N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide.

Molecular Properties

• Compound Name: N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide
• PubChem CID: 153275835
• Molecular Formula: C20H25Cl2F3N6O2S
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.11
• IUPAC Name: N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide
• SMILES: CCCCCCCC(=O)N/N=C(/N)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O
• InChI: InChI=1S/C20H25Cl2F3N6O2S/c1-3-4-5-6-7-8-14(32)28-29-18(26)15-17(34(2)33)19(27)31(30-15)16-12(21)9-11(10-13(16)22)20(23,24)25/h9-10H,3-8,27H2,1-2H3,(H2,26,29)(H,28,32)
• InChIKey: RIDHVYNHCFERND-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 128.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide?

The IUPAC name of N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide (CID 153275835) is N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide.

What is the SMILES notation for N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide?

The canonical SMILES for N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide is CCCCCCCC(=O)N/N=C(/N)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O.

What is the InChIKey of N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide?

The InChIKey is RIDHVYNHCFERND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2F3N6O2S/c1-3-4-5-6-7-8-14(32)28-29-18(26)15-17(34(2)33)19(27)31(30-15)16-12(21)9-11(10-13(16)22)20(23,24)25/h9-10H,3-8,27H2,1-2H3,(H2,26,29)(H,28,32).

What are the key properties of N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide?

N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide has a molecular weight of 541.43 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]octanamide is sourced from PubChem (CID 153275835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).