[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid

C32H28ClF2N6O4P — CID 135178988

About [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid

[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid (PubChem CID 135178988) has the molecular formula C32H28ClF2N6O4P and a molecular weight of 665.04 g/mol. Its IUPAC name is [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid.

Molecular Properties

• Compound Name: [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
• PubChem CID: 135178988
• Molecular Formula: C32H28ClF2N6O4P
• Molecular Weight: 665.04 g/mol
• Exact Mass: 664.16
• IUPAC Name: [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
• SMILES: CC(=O)c1nn(CP(=O)(O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C32H28ClF2N6O4P/c1-18(42)31-25-12-20(21-14-36-19(2)37-15-21)10-11-28(25)40(39-31)17-46(44,45)41-16-22(34)13-29(41)32(43)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,38,43)(H,44,45)/t22-,29+/m1/s1
• InChIKey: QFDBEKBYHZCESS-MNNSJKJDSA-N
• XLogP: 6.66
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.04
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid?

The IUPAC name of [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid (CID 135178988) is [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid.

What is the SMILES notation for [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid?

The canonical SMILES for [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid is CC(=O)c1nn(CP(=O)(O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid?

The InChIKey is QFDBEKBYHZCESS-MNNSJKJDSA-N. The full InChI is InChI=1S/C32H28ClF2N6O4P/c1-18(42)31-25-12-20(21-14-36-19(2)37-15-21)10-11-28(25)40(39-31)17-46(44,45)41-16-22(34)13-29(41)32(43)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33/h3-12,14-15,22,29H,13,16-17H2,1-2H3,(H,38,43)(H,44,45)/t22-,29+/m1/s1.

What are the key properties of [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid?

[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid has a molecular weight of 665.04 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid is sourced from PubChem (CID 135178988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).