[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate

C34H34FN5O7 — CID 46938231

About [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate

[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 46938231) has the molecular formula C34H34FN5O7 and a molecular weight of 643.67 g/mol. Its IUPAC name is [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
• PubChem CID: 46938231
• Molecular Formula: C34H34FN5O7
• Molecular Weight: 643.67 g/mol
• Exact Mass: 643.24
• IUPAC Name: [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)n(C[C@@H](C)OC(=O)[C@H](C)N)c4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C34H34FN5O7/c1-19(46-34(43)20(2)36)18-39-33(42)31(21(3)40(39)23-9-7-6-8-10-23)32(41)38-22-11-12-28(25(35)15-22)47-27-13-14-37-26-17-30(45-5)29(44-4)16-24(26)27/h6-17,19-20H,18,36H2,1-5H3,(H,38,41)/t19-,20+/m1/s1
• InChIKey: FXTACPQUKUKUFP-UXHICEINSA-N
• XLogP: 4.98
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

The IUPAC name of [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate (CID 46938231) is [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate.

What is the SMILES notation for [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

The canonical SMILES for [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate is COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)n(C[C@@H](C)OC(=O)[C@H](C)N)c4=O)cc3F)c2cc1OC.

What is the InChIKey of [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

The InChIKey is FXTACPQUKUKUFP-UXHICEINSA-N. The full InChI is InChI=1S/C34H34FN5O7/c1-19(46-34(43)20(2)36)18-39-33(42)31(21(3)40(39)23-9-7-6-8-10-23)32(41)38-22-11-12-28(25(35)15-22)47-27-13-14-37-26-17-30(45-5)29(44-4)16-24(26)27/h6-17,19-20H,18,36H2,1-5H3,(H,38,41)/t19-,20+/m1/s1.

What are the key properties of [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 643.67 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 46938231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).