[(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;dihydrochloride

C34H36Cl2FN5O7 — CID 46938230

IUPAC[(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;dihydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)n(C[C@@H](C)OC(=O)[C@H](C)N)c4=O)cc3F)c2cc1OC.Cl.Cl
InChIInChI=1S/C34H34FN5O7.2ClH/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);2*1H/t19-,20+;;/m1../s1
InChIKeySZHZKMKAWNQONS-AAYDIPMQSA-N
MW716.59 g/mol
LogP5.82
Rot. Bonds11

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;dihydrochloride

[(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;dihydrochloride (PubChem CID 46938230) has the molecular formula C34H36Cl2FN5O7 and a molecular weight of 716.59 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;dihydrochloride.

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;dihydrochloride
PubChem CID46938230
Molecular FormulaC34H36Cl2FN5O7
Molecular Weight716.59 g/mol
Exact Mass715.20
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;dihydrochloride
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)n(C[C@@H](C)OC(=O)[C@H](C)N)c4=O)cc3F)c2cc1OC.Cl.Cl
InChIInChI=1S/C34H34FN5O7.2ClH/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);2*1H/t19-,20+;;/m1../s1
InChIKeySZHZKMKAWNQONS-AAYDIPMQSA-N
XLogP5.82
TPSA148.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(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
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminopropanoate;hydrochloride
CID 66669771
[(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
[(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
(Z)-but-2-enedioic acid;[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminoacetate
CID 68741758
(2S,4R)-5-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66669853
N-[4-(6-bromo-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 70681644
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
[(4S)-2-amino-5-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-4-methylpentanoyl] benzoate
CID 87555556
[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate;hydrochloride
CID 66669934
(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
CID 68740265

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;dihydrochloride?
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;dihydrochloride (CID 46938230) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)n(C[C@@H](C)OC(=O)[C@H](C)N)c4=O)cc3F)c2cc1OC.Cl.Cl.
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;dihydrochloride?
The InChIKey is SZHZKMKAWNQONS-AAYDIPMQSA-N. The full InChI is InChI=1S/C34H34FN5O7.2ClH/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);2*1H/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;dihydrochloride?
[(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;dihydrochloride has a molecular weight of 716.59 g/mol, XLogP of 5.82, 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;dihydrochloride is sourced from PubChem (CID 46938230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).