5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide

C26H21F3N5OPS — CID 143424613

About 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide

5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide (PubChem CID 143424613) has the molecular formula C26H21F3N5OPS and a molecular weight of 539.52 g/mol. Its IUPAC name is 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide
• PubChem CID: 143424613
• Molecular Formula: C26H21F3N5OPS
• Molecular Weight: 539.52 g/mol
• Exact Mass: 539.12
• IUPAC Name: 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide
• SMILES: CC(Pc1cc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H21F3N5OPS/c1-14(17-4-2-3-5-18(17)26(27,28)29)36-21-12-23(37-24(21)25(31)35)34-13-33-19-10-15(6-7-20(19)34)16-8-9-32-22(30)11-16/h2-14,36H,1H3,(H2,30,32)(H2,31,35)
• InChIKey: PSNPPCZTGZZMQC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 99.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide?

The IUPAC name of 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide (CID 143424613) is 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide is CC(Pc1cc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide?

The InChIKey is PSNPPCZTGZZMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N5OPS/c1-14(17-4-2-3-5-18(17)26(27,28)29)36-21-12-23(37-24(21)25(31)35)34-13-33-19-10-15(6-7-20(19)34)16-8-9-32-22(30)11-16/h2-14,36H,1H3,(H2,30,32)(H2,31,35).

What are the key properties of 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide?

5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide has a molecular weight of 539.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-amino-4-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethylphosphanyl]thiophene-2-carboxamide is sourced from PubChem (CID 143424613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).