methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate

C29H24F2N4O4 — CID 146639222

IUPACmethyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(COc2cc3c(F)ccc(F)c3nc2NCc2ccc(OC)cc2)c1
InChIInChI=1S/C29H24F2N4O4/c1-37-21-7-4-18(5-8-21)16-32-28-26(15-22-23(30)9-10-24(31)27(22)34-28)39-17-20-14-19(29(36)38-2)6-11-25(20)35-13-3-12-33-35/h3-15H,16-17H2,1-2H3,(H,32,34)
InChIKeyWRTLKKTZEUSWOR-UHFFFAOYSA-N
MW530.53 g/mol
LogP5.68
Rot. Bonds9

About methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate

methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 146639222) has the molecular formula C29H24F2N4O4 and a molecular weight of 530.53 g/mol. Its IUPAC name is methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate
PubChem CID146639222
Molecular FormulaC29H24F2N4O4
Molecular Weight530.53 g/mol
Exact Mass530.18
IUPAC Namemethyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(COc2cc3c(F)ccc(F)c3nc2NCc2ccc(OC)cc2)c1
InChIInChI=1S/C29H24F2N4O4/c1-37-21-7-4-18(5-8-21)16-32-28-26(15-22-23(30)9-10-24(31)27(22)34-28)39-17-20-14-19(29(36)38-2)6-11-25(20)35-13-3-12-33-35/h3-15H,16-17H2,1-2H3,(H,32,34)
InChIKeyWRTLKKTZEUSWOR-UHFFFAOYSA-N
XLogP5.68
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate
CID 146639117
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
1-[(4-methoxyphenyl)methyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 47040896
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-chloro-2-[(4-methoxyphenyl)methylamino]-3-methylquinoline-6-carboxylate
CID 156831006
3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid
CID 146639477
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate
CID 172541855
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
2-fluoro-4-methoxy-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 86990106
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
CID 168638171
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate (CID 146639222) is methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c(COc2cc3c(F)ccc(F)c3nc2NCc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is WRTLKKTZEUSWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O4/c1-37-21-7-4-18(5-8-21)16-32-28-26(15-22-23(30)9-10-24(31)27(22)34-28)39-17-20-14-19(29(36)38-2)6-11-25(20)35-13-3-12-33-35/h3-15H,16-17H2,1-2H3,(H,32,34).
What are the key properties of methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate?
methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 530.53 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxymethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146639222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).