N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide

C23H18F3N7O3 — CID 53239561

IUPACN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H18F3N7O3/c24-23(25,26)35-16-5-3-4-15(12-16)21(34)28-13-19-29-22(36-31-19)20-17-6-1-2-7-18(17)30-33(20)11-10-32-9-8-27-14-32/h1-9,12,14H,10-11,13H2,(H,28,34)
InChIKeyIWCGRJRLSWGIIP-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.81
Rot. Bonds8

About N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide

N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide (PubChem CID 53239561) has the molecular formula C23H18F3N7O3 and a molecular weight of 497.44 g/mol. Its IUPAC name is N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide
PubChem CID53239561
Molecular FormulaC23H18F3N7O3
Molecular Weight497.44 g/mol
Exact Mass497.14
IUPAC NameN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H18F3N7O3/c24-23(25,26)35-16-5-3-4-15(12-16)21(34)28-13-19-29-22(36-31-19)20-17-6-1-2-7-18(17)30-33(20)11-10-32-9-8-27-14-32/h1-9,12,14H,10-11,13H2,(H,28,34)
InChIKeyIWCGRJRLSWGIIP-UHFFFAOYSA-N
XLogP3.81
TPSA112.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide (CID 53239561) is N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide is O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is IWCGRJRLSWGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O3/c24-23(25,26)35-16-5-3-4-15(12-16)21(34)28-13-19-29-22(36-31-19)20-17-6-1-2-7-18(17)30-33(20)11-10-32-9-8-27-14-32/h1-9,12,14H,10-11,13H2,(H,28,34).
What are the key properties of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide?
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 497.44 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 53239561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).