2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone

C28H28ClFN6O2 — CID 135178911

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 135178911) has the molecular formula C28H28ClFN6O2 and a molecular weight of 535.02 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 135178911
• Molecular Formula: C28H28ClFN6O2
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2CCC[C@H]2CNCc2cccc(Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H28ClFN6O2/c1-17(37)28-23-11-19(21-13-32-18(2)33-14-21)8-9-25(23)36(34-28)16-26(38)35-10-4-6-22(35)15-31-12-20-5-3-7-24(29)27(20)30/h3,5,7-9,11,13-14,22,31H,4,6,10,12,15-16H2,1-2H3/t22-/m0/s1
• InChIKey: NOZMLZKWKYZZHN-QFIPXVFZSA-N
• XLogP: 4.58
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone (CID 135178911) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)c1nn(CC(=O)N2CCC[C@H]2CNCc2cccc(Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is NOZMLZKWKYZZHN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28ClFN6O2/c1-17(37)28-23-11-19(21-13-32-18(2)33-14-21)8-9-25(23)36(34-28)16-26(38)35-10-4-6-22(35)15-31-12-20-5-3-7-24(29)27(20)30/h3,5,7-9,11,13-14,22,31H,4,6,10,12,15-16H2,1-2H3/t22-/m0/s1.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 535.02 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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)-2-[[(3-chloro-2-fluorophenyl)methylamino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135178911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).