N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid

C27H16F6N4O5 — CID 159646958

About N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid

N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid (PubChem CID 159646958) has the molecular formula C27H16F6N4O5 and a molecular weight of 590.44 g/mol. Its IUPAC name is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid
• PubChem CID: 159646958
• Molecular Formula: C27H16F6N4O5
• Molecular Weight: 590.44 g/mol
• Exact Mass: 590.10
• IUPAC Name: N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid
• SMILES: O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccc(C(F)(F)F)o1.O=C(O)c1ccc(C(F)(F)F)o1
• InChI: InChI=1S/C21H13F3N4O2.C6H3F3O3/c22-21(23,24)19-5-4-18(30-19)20(29)27-16-8-11(9-17-14(16)10-26-28-17)12-2-1-3-15-13(12)6-7-25-15;7-6(8,9)4-2-1-3(12-4)5(10)11/h1-10,25H,(H,26,28)(H,27,29);1-2H,(H,10,11)
• InChIKey: MRBPXJDYBOZLQC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 137.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.44
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid?

The IUPAC name of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid (CID 159646958) is N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid.

What is the SMILES notation for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid?

The canonical SMILES for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid is O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccc(C(F)(F)F)o1.O=C(O)c1ccc(C(F)(F)F)o1.

What is the InChIKey of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid?

The InChIKey is MRBPXJDYBOZLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2.C6H3F3O3/c22-21(23,24)19-5-4-18(30-19)20(29)27-16-8-11(9-17-14(16)10-26-28-17)12-2-1-3-15-13(12)6-7-25-15;7-6(8,9)4-2-1-3(12-4)5(10)11/h1-10,25H,(H,26,28)(H,27,29);1-2H,(H,10,11).

What are the key properties of N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid?

N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid has a molecular weight of 590.44 g/mol, XLogP of 7.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid is sourced from PubChem (CID 159646958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).