2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide

C37H47F6N13O6 — CID 91097045

About 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide

2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide (PubChem CID 91097045) has the molecular formula C37H47F6N13O6 and a molecular weight of 883.86 g/mol. Its IUPAC name is 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
• PubChem CID: 91097045
• Molecular Formula: C37H47F6N13O6
• Molecular Weight: 883.86 g/mol
• Exact Mass: 883.37
• IUPAC Name: 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
• SMILES: NCCOc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1ccnc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)c1
• InChI: InChI=1S/C37H47F6N13O6/c38-36(39,40)21-16-23(53-28(57)5-1-3-10-51-34(46)47)30(61-13-8-44)25(18-21)55-32(59)20-7-12-50-27(15-20)33(60)56-26-19-22(37(41,42)43)17-24(31(26)62-14-9-45)54-29(58)6-2-4-11-52-35(48)49/h7,12,15-19H,1-6,8-11,13-14,44-45H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,46,47,51)(H4,48,49,52)
• InChIKey: CIVIGDVJDMPLAO-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 328.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.86
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide?

The IUPAC name of 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide (CID 91097045) is 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide.

What is the SMILES notation for 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide?

The canonical SMILES for 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide is NCCOc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1ccnc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OCCN)c1.

What is the InChIKey of 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide?

The InChIKey is CIVIGDVJDMPLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F6N13O6/c38-36(39,40)21-16-23(53-28(57)5-1-3-10-51-34(46)47)30(61-13-8-44)25(18-21)55-32(59)20-7-12-50-27(15-20)33(60)56-26-19-22(37(41,42)43)17-24(31(26)62-14-9-45)54-29(58)6-2-4-11-52-35(48)49/h7,12,15-19H,1-6,8-11,13-14,44-45H2,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,46,47,51)(H4,48,49,52).

What are the key properties of 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide?

2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide has a molecular weight of 883.86 g/mol, XLogP of 3.06, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 91097045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).