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

C26H26F4N8O2 — CID 140882453

IUPAC2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nc(CCCC(F)(F)F)n[nH]2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H26F4N8O2/c1-14(39)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)38(36-24)13-23(40)37-12-18(27)9-21(37)25-33-22(34-35-25)4-3-7-26(28,29)30/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3,(H,33,34,35)/t18-,21+/m1/s1
InChIKeyAHCILEKXUFAQHS-NQIIRXRSSA-N
MW558.54 g/mol
LogP4.32
Rot. Bonds8

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

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 140882453) has the molecular formula C26H26F4N8O2 and a molecular weight of 558.54 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID140882453
Molecular FormulaC26H26F4N8O2
Molecular Weight558.54 g/mol
Exact Mass558.21
IUPAC Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nc(CCCC(F)(F)F)n[nH]2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H26F4N8O2/c1-14(39)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)38(36-24)13-23(40)37-12-18(27)9-21(37)25-33-22(34-35-25)4-3-7-26(28,29)30/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3,(H,33,34,35)/t18-,21+/m1/s1
InChIKeyAHCILEKXUFAQHS-NQIIRXRSSA-N
XLogP4.32
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone (CID 140882453) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nc(CCCC(F)(F)F)n[nH]2)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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is AHCILEKXUFAQHS-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H26F4N8O2/c1-14(39)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)38(36-24)13-23(40)37-12-18(27)9-21(37)25-33-22(34-35-25)4-3-7-26(28,29)30/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3,(H,33,34,35)/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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone?
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 558.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 140882453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).