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

C27H24ClF4N7O3 — CID 147866988

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[4-chloro-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-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (PubChem CID 147866988) has the molecular formula C27H24ClF4N7O3 and a molecular weight of 605.98 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-[4-chloro-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-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
• PubChem CID: 147866988
• Molecular Formula: C27H24ClF4N7O3
• Molecular Weight: 605.98 g/mol
• Exact Mass: 605.16
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nn(CC(F)(F)F)cc2Cl)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H24ClF4N7O3/c1-14(40)26-19-5-16(17-8-33-15(2)34-9-17)3-4-22(19)39(36-26)12-25(42)38-10-18(29)6-23(38)24(41)7-21-20(28)11-37(35-21)13-27(30,31)32/h3-5,8-9,11,18,23H,6-7,10,12-13H2,1-2H3/t18-,23+/m1/s1
• InChIKey: HXWAAXCHMALXAT-JPYJTQIMSA-N
• XLogP: 4.17
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.98
LogP ≤ 5	4.17
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-[4-chloro-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-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone (CID 147866988) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[4-chloro-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-[4-chloro-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-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nn(CC(F)(F)F)cc2Cl)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-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone?

The InChIKey is HXWAAXCHMALXAT-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H24ClF4N7O3/c1-14(40)26-19-5-16(17-8-33-15(2)34-9-17)3-4-22(19)39(36-26)12-25(42)38-10-18(29)6-23(38)24(41)7-21-20(28)11-37(35-21)13-27(30,31)32/h3-5,8-9,11,18,23H,6-7,10,12-13H2,1-2H3/t18-,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-[4-chloro-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-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone has a molecular weight of 605.98 g/mol, XLogP of 4.17, 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-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 147866988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).