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

C27H23F2N3O3 — CID 71449505

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3cccnc3n2)c(F)c1
InChIInChI=1S/C27H23F2N3O3/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/h3-5,7-8,10-15H,2,6,9,16H2,1H3,(H,31,33)
InChIKeyPJKNCFGLXAEWPG-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.00
Rot. Bonds8

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

methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate (PubChem CID 71449505) has the molecular formula C27H23F2N3O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
PubChem CID71449505
Molecular FormulaC27H23F2N3O3
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3cccnc3n2)c(F)c1
InChIInChI=1S/C27H23F2N3O3/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/h3-5,7-8,10-15H,2,6,9,16H2,1H3,(H,31,33)
InChIKeyPJKNCFGLXAEWPG-UHFFFAOYSA-N
XLogP5.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate
CID 11532865
methyl 2-[4-[[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 11720273
ethane;3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzamide
CID 169205451
methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate
CID 58659509
methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate
CID 58641495
methyl 5-(1,8-naphthyridin-2-yl)pentanoate
CID 11447926
methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 11663602
4-(1,8-naphthyridin-2-yl)butanoic acid
CID 25419194
ethane;5-(1,8-naphthyridin-2-yl)pentanoic acid
CID 162436158
methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
CID 11606128
N-[(2-fluoro-4-quinolin-5-ylphenyl)methyl]ethanamine
CID 81230333
N-[(2-fluorophenyl)methyl]-1,8-naphthyridine-2-carboxamide
CID 16728138

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate (CID 71449505) is methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCc2ccc3cccnc3n2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
The InChIKey is PJKNCFGLXAEWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O3/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/h3-5,7-8,10-15H,2,6,9,16H2,1H3,(H,31,33).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate has a molecular weight of 475.50 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 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-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 71449505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).