2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine

C28H33F9N8 — CID 143233305

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 143233305) has the molecular formula C28H33F9N8 and a molecular weight of 652.61 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine
• PubChem CID: 143233305
• Molecular Formula: C28H33F9N8
• Molecular Weight: 652.61 g/mol
• Exact Mass: 652.27
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine
• SMILES: CCc1cn(CCN(C)C)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N
• InChI: InChI=1S/C28H33F9N8/c1-5-18-16-45(9-8-42(2)3)40-24(18)23-7-6-20(26(29,30)31)12-19(23)15-44(25(38)41-43(4)39)14-17-10-21(27(32,33)34)13-22(11-17)28(35,36)37/h6-7,10-13,16H,5,8-9,14-15,39H2,1-4H3,(H2,38,41)
• InChIKey: GCFYBPFJDVOKDD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 91.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine (CID 143233305) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine is CCc1cn(CCN(C)C)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

The InChIKey is GCFYBPFJDVOKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F9N8/c1-5-18-16-45(9-8-42(2)3)40-24(18)23-7-6-20(26(29,30)31)12-19(23)15-44(25(38)41-43(4)39)14-17-10-21(27(32,33)34)13-22(11-17)28(35,36)37/h6-7,10-13,16H,5,8-9,14-15,39H2,1-4H3,(H2,38,41).

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 652.61 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 143233305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).