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

C32H29ClF2N7O4P — CID 135182876

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

[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid (PubChem CID 135182876) has the molecular formula C32H29ClF2N7O4P and a molecular weight of 680.05 g/mol. Its IUPAC name is [3-acetyl-5-[methyl(pyrimidin-5-yl)amino]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-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
• PubChem CID: 135182876
• Molecular Formula: C32H29ClF2N7O4P
• Molecular Weight: 680.05 g/mol
• Exact Mass: 679.17
• IUPAC Name: [3-acetyl-5-[methyl(pyrimidin-5-yl)amino]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(N(C)c3cncnc3)cc12
• InChI: InChI=1S/C32H29ClF2N7O4P/c1-19(43)31-25-13-21(40(2)22-14-36-17-37-15-22)10-11-28(25)41(39-31)18-47(45,46)42-16-20(34)12-29(42)32(44)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33/h3-11,13-15,17,20,29H,12,16,18H2,1-2H3,(H,38,44)(H,45,46)/t20-,29+/m1/s1
• InChIKey: MDGWYQSLEWDPLH-OLILMLBXSA-N
• XLogP: 6.45
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.05
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-[methyl(pyrimidin-5-yl)amino]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-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid (CID 135182876) is [3-acetyl-5-[methyl(pyrimidin-5-yl)amino]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-[methyl(pyrimidin-5-yl)amino]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-[methyl(pyrimidin-5-yl)amino]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(N(C)c3cncnc3)cc12.

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

The InChIKey is MDGWYQSLEWDPLH-OLILMLBXSA-N. The full InChI is InChI=1S/C32H29ClF2N7O4P/c1-19(43)31-25-13-21(40(2)22-14-36-17-37-15-22)10-11-28(25)41(39-31)18-47(45,46)42-16-20(34)12-29(42)32(44)38-27-9-5-7-24(30(27)35)23-6-3-4-8-26(23)33/h3-11,13-15,17,20,29H,12,16,18H2,1-2H3,(H,38,44)(H,45,46)/t20-,29+/m1/s1.

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

[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid has a molecular weight of 680.05 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid is sourced from PubChem (CID 135182876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).