2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine

C25H30F9N7 — CID 143494114

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine (PubChem CID 143494114) has the molecular formula C25H30F9N7 and a molecular weight of 599.55 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine
• PubChem CID: 143494114
• Molecular Formula: C25H30F9N7
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.24
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine
• SMILES: CCN(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CCCC1
• InChI: InChI=1S/C25H30F9N7/c1-3-41(20-6-4-5-7-20)21-16(10-19(12-37-21)25(32,33)34)14-40(22(35)38-39(2)36)13-15-8-17(23(26,27)28)11-18(9-15)24(29,30)31/h8-12,20H,3-7,13-14,36H2,1-2H3,(H2,35,38)
• InChIKey: HQHORNUGPLWNCG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 87.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	5.94
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 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine (CID 143494114) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine.

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

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine is CCN(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)C1CCCC1.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine?

The InChIKey is HQHORNUGPLWNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F9N7/c1-3-41(20-6-4-5-7-20)21-16(10-19(12-37-21)25(32,33)34)14-40(22(35)38-39(2)36)13-15-8-17(23(26,27)28)11-18(9-15)24(29,30)31/h8-12,20H,3-7,13-14,36H2,1-2H3,(H2,35,38).

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

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 599.55 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 143494114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).