methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate

C27H20F4N2O4 — CID 159563301

IUPACmethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC)c2cccnc12)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C27H20F4N2O4/c1-36-23-13-21(31)20(30)12-17(23)15-9-8-14(25-16(15)5-4-10-32-25)11-22(27(35)37-2)33-26(34)24-18(28)6-3-7-19(24)29/h3-10,12-13,22H,11H2,1-2H3,(H,33,34)/t22-/m0/s1
InChIKeyZWSDMZOSGWNANM-QFIPXVFZSA-N
MW512.46 g/mol
LogP4.98
Rot. Bonds7

About methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate

methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate (PubChem CID 159563301) has the molecular formula C27H20F4N2O4 and a molecular weight of 512.46 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
PubChem CID159563301
Molecular FormulaC27H20F4N2O4
Molecular Weight512.46 g/mol
Exact Mass512.14
IUPAC Namemethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC)c2cccnc12)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C27H20F4N2O4/c1-36-23-13-21(31)20(30)12-17(23)15-9-8-14(25-16(15)5-4-10-32-25)11-22(27(35)37-2)33-26(34)24-18(28)6-3-7-19(24)29/h3-10,12-13,22H,11H2,1-2H3,(H,33,34)/t22-/m0/s1
InChIKeyZWSDMZOSGWNANM-QFIPXVFZSA-N
XLogP4.98
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate 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

(R)-(4-Methoxy-phenyl)-[(2-phenyl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10622339
{[2-(2-Methoxy-phenyl)-quinoline-4-carbonyl]-amino}-phenyl-acetic acid methyl ester
CID 10764902
N-[(S)-(4-methoxyphenyl)-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-7-carboxamide
CID 71144099
4-[[3-[(3-Fluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinoline-8-carboxamide
CID 68078780
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-quinolin-3-ylcyclopentanecarbonyl)amino]propanoic acid
CID 44308206
{3-[2-(4-Carbamimidoyl-phenoxy)-4-methyl-quinolin-7-yl]-4-methyl-benzoylamino}-acetic acid ethyl ester
CID 44313338
N-[4-methyl-3-(1-propan-2-ylpyrrolidin-3-yl)oxyphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
CID 44526133
N-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
CID 44526149
N-[(3-fluoro-4-methoxyphenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
CID 56672407
N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
CID 71625031
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137658615
{[2-(4-Methoxy-phenyl)-quinoline-4-carbonyl]-amino}-phenyl-acetic acid methyl ester
CID 10693708

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate (CID 159563301) is methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC)c2cccnc12)NC(=O)c1c(F)cccc1F.
What is the InChIKey of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?
The InChIKey is ZWSDMZOSGWNANM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H20F4N2O4/c1-36-23-13-21(31)20(30)12-17(23)15-9-8-14(25-16(15)5-4-10-32-25)11-22(27(35)37-2)33-26(34)24-18(28)6-3-7-19(24)29/h3-10,12-13,22H,11H2,1-2H3,(H,33,34)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate?
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate has a molecular weight of 512.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate is sourced from PubChem (CID 159563301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).