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

C27H27F2N3O3 — CID 11533079

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3c(n2)NCCC3)c(F)c1
InChIInChI=1S/C27H27F2N3O3/c1-35-27(34)25-21(7-3-8-22(25)28)18-10-11-19(23(29)15-18)16-31-24(33)9-2-6-20-13-12-17-5-4-14-30-26(17)32-20/h3,7-8,10-13,15H,2,4-6,9,14,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyHSNITUKCAZHKKP-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.81
Rot. Bonds8

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

methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate (PubChem CID 11533079) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
PubChem CID11533079
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3c(n2)NCCC3)c(F)c1
InChIInChI=1S/C27H27F2N3O3/c1-35-27(34)25-21(7-3-8-22(25)28)18-10-11-19(23(29)15-18)16-31-24(33)9-2-6-20-13-12-17-5-4-14-30-26(17)32-20/h3,7-8,10-13,15H,2,4-6,9,14,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyHSNITUKCAZHKKP-UHFFFAOYSA-N
XLogP4.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]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
3-Methyl-2-piperazin-1-yl-quinoline-4-carboxylic acid ethyl ester
CID 11266542
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411294
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
Potassium 2-[4-[(2,4-dimethyl-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzoate
CID 23719645
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
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
1-Benzyl-2-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
CID 5298079
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate (CID 11533079) is methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3c(n2)NCCC3)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The InChIKey is HSNITUKCAZHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-35-27(34)25-21(7-3-8-22(25)28)18-10-11-19(23(29)15-18)16-31-24(33)9-2-6-20-13-12-17-5-4-14-30-26(17)32-20/h3,7-8,10-13,15H,2,4-6,9,14,16H2,1H3,(H,30,32)(H,31,33).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate has a molecular weight of 479.53 g/mol, XLogP of 4.81, 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-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 11533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).