but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate

C36H33FIN5O10 — CID 66669913

About but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate

but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate (PubChem CID 66669913) has the molecular formula C36H33FIN5O10 and a molecular weight of 841.59 g/mol. Its IUPAC name is but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate
• PubChem CID: 66669913
• Molecular Formula: C36H33FIN5O10
• Molecular Weight: 841.59 g/mol
• Exact Mass: 841.13
• IUPAC Name: but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C(I)C(C)OC(=O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C32H29FIN5O6.C4H4O4/c1-18-29(32(42)39(21-7-5-4-6-8-21)38(18)30(34)19(2)44-28(40)17-35)31(41)37-20-9-12-27(24(33)15-20)45-26-13-14-36-25-16-22(43-3)10-11-23(25)26;5-3(6)1-2-4(7)8/h4-16,19,30H,17,35H2,1-3H3,(H,37,41);1-2H,(H,5,6)(H,7,8)
• InChIKey: VAVVOZYESOGIOX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 214.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate?

The IUPAC name of but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate (CID 66669913) is but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate.

What is the SMILES notation for but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate?

The canonical SMILES for but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C(I)C(C)OC(=O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate?

The InChIKey is VAVVOZYESOGIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FIN5O6.C4H4O4/c1-18-29(32(42)39(21-7-5-4-6-8-21)38(18)30(34)19(2)44-28(40)17-35)31(41)37-20-9-12-27(24(33)15-20)45-26-13-14-36-25-16-22(43-3)10-11-23(25)26;5-3(6)1-2-4(7)8/h4-16,19,30H,17,35H2,1-3H3,(H,37,41);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate?

but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate has a molecular weight of 841.59 g/mol, XLogP of 5.22, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;[1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-1-iodopropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 66669913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).