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

C31H26F2N4O4 — CID 11706704

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(NC(=O)c3ccc4c(n3)NCCC4)c2)c(F)c1
InChIInChI=1S/C31H26F2N4O4/c1-41-31(40)27-23(8-3-9-24(27)32)19-10-11-21(25(33)16-19)17-35-29(38)20-5-2-7-22(15-20)36-30(39)26-13-12-18-6-4-14-34-28(18)37-26/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyYCNXRBOZVHNXNG-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.35
Rot. Bonds7

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

methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11706704) has the molecular formula C31H26F2N4O4 and a molecular weight of 556.57 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
PubChem CID11706704
Molecular FormulaC31H26F2N4O4
Molecular Weight556.57 g/mol
Exact Mass556.19
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(NC(=O)c3ccc4c(n3)NCCC4)c2)c(F)c1
InChIInChI=1S/C31H26F2N4O4/c1-41-31(40)27-23(8-3-9-24(27)32)19-10-11-21(25(33)16-19)17-35-29(38)20-5-2-7-22(15-20)36-30(39)26-13-12-18-6-4-14-34-28(18)37-26/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyYCNXRBOZVHNXNG-UHFFFAOYSA-N
XLogP5.35
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate with MolForge

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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-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
CID 71449505
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-(2-fluoroethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411068
Methyl 2-[4-[[[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411080
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411095
Methyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411134
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-3-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411138
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411245

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate (CID 11706704) is methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(NC(=O)c3ccc4c(n3)NCCC4)c2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
The InChIKey is YCNXRBOZVHNXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O4/c1-41-31(40)27-23(8-3-9-24(27)32)19-10-11-21(25(33)16-19)17-35-29(38)20-5-2-7-22(15-20)36-30(39)26-13-12-18-6-4-14-34-28(18)37-26/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 556.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11706704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).