[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate

C34H33FN4O6 — CID 59491042

About [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate

[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate (PubChem CID 59491042) has the molecular formula C34H33FN4O6 and a molecular weight of 612.66 g/mol. Its IUPAC name is [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
• PubChem CID: 59491042
• Molecular Formula: C34H33FN4O6
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.24
• IUPAC Name: [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)OC(=O)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C34H33FN4O6/c1-20(2)34(42)44-21(3)19-38-22(4)31(33(41)39(38)24-9-7-6-8-10-24)32(40)37-23-11-14-30(27(35)17-23)45-29-15-16-36-28-18-25(43-5)12-13-26(28)29/h6-18,20-21H,19H2,1-5H3,(H,37,40)/t21-/m0/s1
• InChIKey: MELONOAMHAHOOE-NRFANRHFSA-N
• XLogP: 6.28
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate?

The IUPAC name of [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate (CID 59491042) is [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate?

The canonical SMILES for [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)OC(=O)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.

What is the InChIKey of [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate?

The InChIKey is MELONOAMHAHOOE-NRFANRHFSA-N. The full InChI is InChI=1S/C34H33FN4O6/c1-20(2)34(42)44-21(3)19-38-22(4)31(33(41)39(38)24-9-7-6-8-10-24)32(40)37-23-11-14-30(27(35)17-23)45-29-15-16-36-28-18-25(43-5)12-13-26(28)29/h6-18,20-21H,19H2,1-5H3,(H,37,40)/t21-/m0/s1.

What are the key properties of [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate?

[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate has a molecular weight of 612.66 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 59491042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).