[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate

C37H39FN6O8 — CID 46938335

IUPAC[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCC(O)CN1CCC(OC(=O)CN)C1
InChIInChI=1S/C37H39FN6O8/c1-22-35(37(48)44(42(22)2)24-7-5-4-6-8-24)36(47)41-23-9-10-31(28(38)15-23)52-30-11-13-40-29-17-33(32(49-3)16-27(29)30)50-21-25(45)19-43-14-12-26(20-43)51-34(46)18-39/h4-11,13,15-17,25-26,45H,12,14,18-21,39H2,1-3H3,(H,41,47)
InChIKeyMGKQLADSPDXYCP-UHFFFAOYSA-N
MW714.75 g/mol
LogP3.54
Rot. Bonds13

About [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate

[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate (PubChem CID 46938335) has the molecular formula C37H39FN6O8 and a molecular weight of 714.75 g/mol. Its IUPAC name is [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate.

Molecular Properties

Compound Name[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate
PubChem CID46938335
Molecular FormulaC37H39FN6O8
Molecular Weight714.75 g/mol
Exact Mass714.28
IUPAC Name[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCC(O)CN1CCC(OC(=O)CN)C1
InChIInChI=1S/C37H39FN6O8/c1-22-35(37(48)44(42(22)2)24-7-5-4-6-8-24)36(47)41-23-9-10-31(28(38)15-23)52-30-11-13-40-29-17-33(32(49-3)16-27(29)30)50-21-25(45)19-43-14-12-26(20-43)51-34(46)18-39/h4-11,13,15-17,25-26,45H,12,14,18-21,39H2,1-3H3,(H,41,47)
InChIKeyMGKQLADSPDXYCP-UHFFFAOYSA-N
XLogP3.54
TPSA172.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate with MolForge

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Related Compounds

[1-[3-[4-[2-fluoro-4-[(1-methyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]piperidin-4-yl] 2-aminoacetate
CID 46937653
N-[4-(6-bromo-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 70681644
[(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
[(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
[4-[[4-[7-[2-(2-aminoacetyl)oxy-2-methylpropoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2,3-dimethyl-5-oxopyrazol-1-yl]-methyl-methylidenephosphanium
CID 90702289
1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 72673581
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
(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-[3-fluoro-4-[7-(oxocan-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 163637848
(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
N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59791962

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate?
The IUPAC name of [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate (CID 46938335) is [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate.
What is the SMILES notation for [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate?
The canonical SMILES for [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCC(O)CN1CCC(OC(=O)CN)C1.
What is the InChIKey of [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate?
The InChIKey is MGKQLADSPDXYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O8/c1-22-35(37(48)44(42(22)2)24-7-5-4-6-8-24)36(47)41-23-9-10-31(28(38)15-23)52-30-11-13-40-29-17-33(32(49-3)16-27(29)30)50-21-25(45)19-43-14-12-26(20-43)51-34(46)18-39/h4-11,13,15-17,25-26,45H,12,14,18-21,39H2,1-3H3,(H,41,47).
What are the key properties of [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate?
[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate has a molecular weight of 714.75 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate is sourced from PubChem (CID 46938335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).