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

C27H16F6N4O5 — CID 159646958

IUPACN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccc(C(F)(F)F)o1.O=C(O)c1ccc(C(F)(F)F)o1
InChIInChI=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)
InChIKeyMRBPXJDYBOZLQC-UHFFFAOYSA-N
MW590.44 g/mol
LogP7.57
Rot. Bonds4

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 NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid
PubChem CID159646958
Molecular FormulaC27H16F6N4O5
Molecular Weight590.44 g/mol
Exact Mass590.10
IUPAC NameN-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-(trifluoromethyl)furan-2-carboxamide;5-(trifluoromethyl)furan-2-carboxylic acid
SMILESO=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccc(C(F)(F)F)o1.O=C(O)c1ccc(C(F)(F)F)o1
InChIInChI=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)
InChIKeyMRBPXJDYBOZLQC-UHFFFAOYSA-N
XLogP7.57
TPSA137.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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).