1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

C27H25F4N7O3 — CID 149101742

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (PubChem CID 149101742) has the molecular formula C27H25F4N7O3 and a molecular weight of 571.54 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
• PubChem CID: 149101742
• Molecular Formula: C27H25F4N7O3
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H25F4N7O3/c1-15(39)26-21-7-17(18-10-32-16(2)33-11-18)3-4-22(21)38(35-26)13-25(41)37-12-19(28)8-23(37)24(40)9-20-5-6-36(34-20)14-27(29,30)31/h3-7,10-11,19,23H,8-9,12-14H2,1-2H3/t19-,23+/m1/s1
• InChIKey: QUTNFEJYHUGCNJ-XXBNENTESA-N
• XLogP: 3.51
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?

The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (CID 149101742) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?

The InChIKey is QUTNFEJYHUGCNJ-XXBNENTESA-N. The full InChI is InChI=1S/C27H25F4N7O3/c1-15(39)26-21-7-17(18-10-32-16(2)33-11-18)3-4-22(21)38(35-26)13-25(41)37-12-19(28)8-23(37)24(40)9-20-5-6-36(34-20)14-27(29,30)31/h3-7,10-11,19,23H,8-9,12-14H2,1-2H3/t19-,23+/m1/s1.

What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone has a molecular weight of 571.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 149101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).