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

C32H28F2N4O4 — CID 11642658

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc4c(n3)NCCC4)cc2)c(F)c1
InChIInChI=1S/C32H28F2N4O4/c1-42-32(41)28-25(5-2-6-26(28)33)22-11-12-23(27(34)16-22)17-36-30(39)20-7-9-21(10-8-20)31(40)37-18-24-14-13-19-4-3-15-35-29(19)38-24/h2,5-14,16H,3-4,15,17-18H2,1H3,(H,35,38)(H,36,39)(H,37,40)
InChIKeyCJKKZIHXZZORBO-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.03
Rot. Bonds8

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

methyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11642658) has the molecular formula C32H28F2N4O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate
PubChem CID11642658
Molecular FormulaC32H28F2N4O4
Molecular Weight570.60 g/mol
Exact Mass570.21
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc4c(n3)NCCC4)cc2)c(F)c1
InChIInChI=1S/C32H28F2N4O4/c1-42-32(41)28-25(5-2-6-26(28)33)22-11-12-23(27(34)16-22)17-36-30(39)20-7-9-21(10-8-20)31(40)37-18-24-14-13-19-4-3-15-35-29(19)38-24/h2,5-14,16H,3-4,15,17-18H2,1H3,(H,35,38)(H,36,39)(H,37,40)
InChIKeyCJKKZIHXZZORBO-UHFFFAOYSA-N
XLogP5.03
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-[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
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
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673
4''-[(3-Isobutyrylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401703
4''-[(3-Propionylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401887
Methyl 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44402279

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-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate (CID 11642658) is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]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-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc4c(n3)NCCC4)cc2)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-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
The InChIKey is CJKKZIHXZZORBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4/c1-42-32(41)28-25(5-2-6-26(28)33)22-11-12-23(27(34)16-22)17-36-30(39)20-7-9-21(10-8-20)31(40)37-18-24-14-13-19-4-3-15-35-29(19)38-24/h2,5-14,16H,3-4,15,17-18H2,1H3,(H,35,38)(H,36,39)(H,37,40).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 570.60 g/mol, XLogP of 5.03, 8 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-[[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11642658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).