methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate

C32H29F2N3O3 — CID 11555682

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(CCc3ccc4c(n3)NCCC4)c2)c(F)c1
InChIInChI=1S/C32H29F2N3O3/c1-40-32(39)29-26(8-3-9-27(29)33)22-11-12-24(28(34)18-22)19-36-31(38)23-6-2-5-20(17-23)10-14-25-15-13-21-7-4-16-35-30(21)37-25/h2-3,5-6,8-9,11-13,15,17-18H,4,7,10,14,16,19H2,1H3,(H,35,37)(H,36,38)
InChIKeyVBQJCTZEVKXDGS-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.89
Rot. Bonds8

About methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11555682) has the molecular formula C32H29F2N3O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate
PubChem CID11555682
Molecular FormulaC32H29F2N3O3
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(CCc3ccc4c(n3)NCCC4)c2)c(F)c1
InChIInChI=1S/C32H29F2N3O3/c1-40-32(39)29-26(8-3-9-27(29)33)22-11-12-24(28(34)18-22)19-36-31(38)23-6-2-5-20(17-23)10-14-25-15-13-21-7-4-16-35-30(21)37-25/h2-3,5-6,8-9,11-13,15,17-18H,4,7,10,14,16,19H2,1H3,(H,35,37)(H,36,38)
InChIKeyVBQJCTZEVKXDGS-UHFFFAOYSA-N
XLogP5.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]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 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
Methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
CID 45486361
Methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
CID 71449505
Ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2473907
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673
Methyl 2-[4-[[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411051
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-propylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411054
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-[4-(3-methylbutyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411058
Methyl 2-[4-[[[5-(4-butylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411062
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-[4-(2-fluoroethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411068
Methyl 2-[4-[[[5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411071

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate (CID 11555682) is methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(CCc3ccc4c(n3)NCCC4)c2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate?
The InChIKey is VBQJCTZEVKXDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O3/c1-40-32(39)29-26(8-3-9-27(29)33)22-11-12-24(28(34)18-22)19-36-31(38)23-6-2-5-20(17-23)10-14-25-15-13-21-7-4-16-35-30(21)37-25/h2-3,5-6,8-9,11-13,15,17-18H,4,7,10,14,16,19H2,1H3,(H,35,37)(H,36,38).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 541.60 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11555682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).