N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide

C25H22F5N5O — CID 144844545

About N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide

N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide (PubChem CID 144844545) has the molecular formula C25H22F5N5O and a molecular weight of 503.48 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide
• PubChem CID: 144844545
• Molecular Formula: C25H22F5N5O
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.17
• IUPAC Name: N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide
• SMILES: CN(N)/N=C(\N)c1ccc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)c(F)c1
• InChI: InChI=1S/C25H22F5N5O/c1-35(32)34-24(31)12-2-3-16(22(27)7-12)18-6-15(21(26)9-20(18)25(28,29)30)11-36-23-8-14-4-13-5-17(13)19(14)10-33-23/h2-3,6-10,13,17H,4-5,11,32H2,1H3,(H2,31,34)
• InChIKey: QYNFHXLWTOWXLN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide?

The IUPAC name of N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide (CID 144844545) is N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide.

What is the SMILES notation for N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide?

The canonical SMILES for N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide is CN(N)/N=C(\N)c1ccc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)c(F)c1.

What is the InChIKey of N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide?

The InChIKey is QYNFHXLWTOWXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O/c1-35(32)34-24(31)12-2-3-16(22(27)7-12)18-6-15(21(26)9-20(18)25(28,29)30)11-36-23-8-14-4-13-5-17(13)19(14)10-33-23/h2-3,6-10,13,17H,4-5,11,32H2,1H3,(H2,31,34).

What are the key properties of N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide?

N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide has a molecular weight of 503.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[amino(methyl)amino]-4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 144844545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).