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

C35H37ClFN5O6 — CID 66669886

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-amino-3-methylbutanoate;hydrochloride

[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-amino-3-methylbutanoate;hydrochloride (PubChem CID 66669886) has the molecular formula C35H37ClFN5O6 and a molecular weight of 678.16 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-amino-3-methylbutanoate;hydrochloride.

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-amino-3-methylbutanoate;hydrochloride
• PubChem CID: 66669886
• Molecular Formula: C35H37ClFN5O6
• Molecular Weight: 678.16 g/mol
• Exact Mass: 677.24
• 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-amino-3-methylbutanoate;hydrochloride
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)OC(=O)C(N)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.Cl
• InChI: InChI=1S/C35H36FN5O6.ClH/c1-20(2)32(37)35(44)46-21(3)19-40-22(4)31(34(43)41(40)24-9-7-6-8-10-24)33(42)39-23-11-14-30(27(36)17-23)47-29-15-16-38-28-18-25(45-5)12-13-26(28)29;/h6-18,20-21,32H,19,37H2,1-5H3,(H,39,42);1H/t21-,32?;/m0./s1
• InChIKey: ZCCGKRUSMPICGU-PCTZJKPCSA-N
• XLogP: 6.02
• TPSA: 139.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.16
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-amino-3-methylbutanoate;hydrochloride?

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-amino-3-methylbutanoate;hydrochloride (CID 66669886) 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-amino-3-methylbutanoate;hydrochloride.

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-amino-3-methylbutanoate;hydrochloride?

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-amino-3-methylbutanoate;hydrochloride is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)OC(=O)C(N)C(C)C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1.Cl.

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-amino-3-methylbutanoate;hydrochloride?

The InChIKey is ZCCGKRUSMPICGU-PCTZJKPCSA-N. The full InChI is InChI=1S/C35H36FN5O6.ClH/c1-20(2)32(37)35(44)46-21(3)19-40-22(4)31(34(43)41(40)24-9-7-6-8-10-24)33(42)39-23-11-14-30(27(36)17-23)47-29-15-16-38-28-18-25(45-5)12-13-26(28)29;/h6-18,20-21,32H,19,37H2,1-5H3,(H,39,42);1H/t21-,32?;/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-amino-3-methylbutanoate;hydrochloride?

[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 678.16 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 66669886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).