N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine

C42H30Cl2F8N14 — CID 87779746

About N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine

N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 87779746) has the molecular formula C42H30Cl2F8N14 and a molecular weight of 953.69 g/mol. Its IUPAC name is N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 87779746
• Molecular Formula: C42H30Cl2F8N14
• Molecular Weight: 953.69 g/mol
• Exact Mass: 952.20
• IUPAC Name: N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Fc1ccc(-c2nc(N(CCNc3ccc(C(F)(F)F)cn3)N(CCNc3ccc(C(F)(F)F)cn3)c3ncc(-c4ncc[nH]4)c(-c4ccc(F)cc4Cl)n3)ncc2-c2ncc[nH]2)c(Cl)c1
• InChI: InChI=1S/C42H30Cl2F8N14/c43-31-17-25(45)3-5-27(31)35-29(37-55-9-10-56-37)21-61-39(63-35)65(15-13-53-33-7-1-23(19-59-33)41(47,48)49)66(16-14-54-34-8-2-24(20-60-34)42(50,51)52)40-62-22-30(38-57-11-12-58-38)36(64-40)28-6-4-26(46)18-32(28)44/h1-12,17-22H,13-16H2,(H,53,59)(H,54,60)(H,55,56)(H,57,58)
• InChIKey: AWOKHWVDHJZFJY-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 165.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.69
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 87779746) is N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is Fc1ccc(-c2nc(N(CCNc3ccc(C(F)(F)F)cn3)N(CCNc3ccc(C(F)(F)F)cn3)c3ncc(-c4ncc[nH]4)c(-c4ccc(F)cc4Cl)n3)ncc2-c2ncc[nH]2)c(Cl)c1.

What is the InChIKey of N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is AWOKHWVDHJZFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30Cl2F8N14/c43-31-17-25(45)3-5-27(31)35-29(37-55-9-10-56-37)21-61-39(63-35)65(15-13-53-33-7-1-23(19-59-33)41(47,48)49)66(16-14-54-34-8-2-24(20-60-34)42(50,51)52)40-62-22-30(38-57-11-12-58-38)36(64-40)28-6-4-26(46)18-32(28)44/h1-12,17-22H,13-16H2,(H,53,59)(H,54,60)(H,55,56)(H,57,58).

What are the key properties of N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 953.69 g/mol, XLogP of 10.25, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 87779746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).