2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone

C26H25F4N7O3 — CID 126623818

IUPAC2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nnc(CCCC(F)(F)F)o2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H25F4N7O3/c1-14(38)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)37(35-24)13-23(39)36-12-18(27)9-21(36)25-34-33-22(40-25)4-3-7-26(28,29)30/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3/t18-,21+/m1/s1
InChIKeyQOJQWGLLDWTYPT-NQIIRXRSSA-N
MW559.52 g/mol
LogP4.58
Rot. Bonds8

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 126623818) has the molecular formula C26H25F4N7O3 and a molecular weight of 559.52 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID126623818
Molecular FormulaC26H25F4N7O3
Molecular Weight559.52 g/mol
Exact Mass559.20
IUPAC Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nnc(CCCC(F)(F)F)o2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H25F4N7O3/c1-14(38)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)37(35-24)13-23(39)36-12-18(27)9-21(36)25-34-33-22(40-25)4-3-7-26(28,29)30/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3/t18-,21+/m1/s1
InChIKeyQOJQWGLLDWTYPT-NQIIRXRSSA-N
XLogP4.58
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone (CID 126623818) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nnc(CCCC(F)(F)F)o2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is QOJQWGLLDWTYPT-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H25F4N7O3/c1-14(38)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)37(35-24)13-23(39)36-12-18(27)9-21(36)25-34-33-22(40-25)4-3-7-26(28,29)30/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone?
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 559.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126623818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).