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

C28H24BrClFN5O3 — CID 147187258

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

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)ethanone (PubChem CID 147187258) has the molecular formula C28H24BrClFN5O3 and a molecular weight of 612.89 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-(3-bromo-2-chlorophenyl)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-(3-bromo-2-chlorophenyl)ethanone
• PubChem CID: 147187258
• Molecular Formula: C28H24BrClFN5O3
• Molecular Weight: 612.89 g/mol
• Exact Mass: 611.07
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)c2Cl)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H24BrClFN5O3/c1-15(37)28-21-8-17(19-11-32-16(2)33-12-19)6-7-23(21)36(34-28)14-26(39)35-13-20(31)10-24(35)25(38)9-18-4-3-5-22(29)27(18)30/h3-8,11-12,20,24H,9-10,13-14H2,1-2H3/t20-,24+/m1/s1
• InChIKey: CASQUTLRFUCJHF-YKSBVNFPSA-N
• XLogP: 5.17
• TPSA: 98.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.89
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-bromo-2-chlorophenyl)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-(3-bromo-2-chlorophenyl)ethanone (CID 147187258) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)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-(3-bromo-2-chlorophenyl)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-(3-bromo-2-chlorophenyl)ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)c2Cl)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-(3-bromo-2-chlorophenyl)ethanone?

The InChIKey is CASQUTLRFUCJHF-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H24BrClFN5O3/c1-15(37)28-21-8-17(19-11-32-16(2)33-12-19)6-7-23(21)36(34-28)14-26(39)35-13-20(31)10-24(35)25(38)9-18-4-3-5-22(29)27(18)30/h3-8,11-12,20,24H,9-10,13-14H2,1-2H3/t20-,24+/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-(3-bromo-2-chlorophenyl)ethanone?

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)ethanone has a molecular weight of 612.89 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-bromo-2-chlorophenyl)ethanone is sourced from PubChem (CID 147187258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).