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

C33H32FN5O6 — CID 142710934

IUPAC[(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)[C@H](C)N)n(-c5ccccc5)c4=O)cc3)cc(F)nc2c1
InChIInChI=1S/C33H32FN5O6/c1-19(44-33(42)20(2)35)18-38-21(3)30(32(41)39(38)23-8-6-5-7-9-23)31(40)36-22-10-12-24(13-11-22)45-28-17-29(34)37-27-16-25(43-4)14-15-26(27)28/h5-17,19-20H,18,35H2,1-4H3,(H,36,40)/t19-,20+/m1/s1
InChIKeyFEFXDTKTPAPYBG-UXHICEINSA-N
MW613.65 g/mol
LogP4.97
Rot. Bonds10

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

[(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 142710934) has the molecular formula C33H32FN5O6 and a molecular weight of 613.65 g/mol. Its IUPAC name is [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
PubChem CID142710934
Molecular FormulaC33H32FN5O6
Molecular Weight613.65 g/mol
Exact Mass613.23
IUPAC Name[(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)[C@H](C)N)n(-c5ccccc5)c4=O)cc3)cc(F)nc2c1
InChIInChI=1S/C33H32FN5O6/c1-19(44-33(42)20(2)35)18-38-21(3)30(32(41)39(38)23-8-6-5-7-9-23)31(40)36-22-10-12-24(13-11-22)45-28-17-29(34)37-27-16-25(43-4)14-15-26(27)28/h5-17,19-20H,18,35H2,1-4H3,(H,36,40)/t19-,20+/m1/s1
InChIKeyFEFXDTKTPAPYBG-UXHICEINSA-N
XLogP4.97
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate (CID 142710934) is [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)[C@H](C)N)n(-c5ccccc5)c4=O)cc3)cc(F)nc2c1.
What is the InChIKey of [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is FEFXDTKTPAPYBG-UXHICEINSA-N. The full InChI is InChI=1S/C33H32FN5O6/c1-19(44-33(42)20(2)35)18-38-21(3)30(32(41)39(38)23-8-6-5-7-9-23)31(40)36-22-10-12-24(13-11-22)45-28-17-29(34)37-27-16-25(43-4)14-15-26(27)28/h5-17,19-20H,18,35H2,1-4H3,(H,36,40)/t19-,20+/m1/s1.
What are the key properties of [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?
[(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 613.65 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[[4-(2-fluoro-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 142710934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).