methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate

C33H31FN4O5 — CID 24938079

IUPACmethyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc(-c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cnc3C)cc2)cc1
InChIInChI=1S/C33H31FN4O5/c1-21-30(23-7-9-24(10-8-23)31(39)36-19-22-3-5-25(6-4-22)33(41)42-2)18-28(20-35-21)37-32(40)26-15-27(34)17-29(16-26)38-11-13-43-14-12-38/h3-10,15-18,20H,11-14,19H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyVNNPMTOEAGGHJZ-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.00
Rot. Bonds8

About methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate

methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate (PubChem CID 24938079) has the molecular formula C33H31FN4O5 and a molecular weight of 582.63 g/mol. Its IUPAC name is methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
PubChem CID24938079
Molecular FormulaC33H31FN4O5
Molecular Weight582.63 g/mol
Exact Mass582.23
IUPAC Namemethyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ccc(-c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cnc3C)cc2)cc1
InChIInChI=1S/C33H31FN4O5/c1-21-30(23-7-9-24(10-8-23)31(39)36-19-22-3-5-25(6-4-22)33(41)42-2)18-28(20-35-21)37-32(40)26-15-27(34)17-29(16-26)38-11-13-43-14-12-38/h3-10,15-18,20H,11-14,19H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyVNNPMTOEAGGHJZ-UHFFFAOYSA-N
XLogP5.00
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate 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'-(Aminomethyl)-5'-[(3-Fluoropyridin-4-Yl)carbamoyl]biphenyl-3-Yl}carbonyl)amino]-4-Fluorobenzoate
CID 71505859
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71529762
[4-(4-Amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid pyridin-2-ylmethyl este
CID 25157971
Propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate
CID 71505860
Propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 118737331
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 72548436
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 91937592
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 91937653
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
US10377770, Example 31
CID 129271606
US10377770, Example 32
CID 129272025

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate (CID 24938079) is methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ccc(-c3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)cnc3C)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
The InChIKey is VNNPMTOEAGGHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O5/c1-21-30(23-7-9-24(10-8-23)31(39)36-19-22-3-5-25(6-4-22)33(41)42-2)18-28(20-35-21)37-32(40)26-15-27(34)17-29(16-26)38-11-13-43-14-12-38/h3-10,15-18,20H,11-14,19H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate?
methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate has a molecular weight of 582.63 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 24938079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).