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

C32H29F2N3O3 — CID 11720847

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[4-[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)c2ccc(CCc3ccc4c(n3)NCCC4)cc2)c(F)c1
InChIInChI=1S/C32H29F2N3O3/c1-40-32(39)29-26(5-2-6-27(29)33)23-12-13-24(28(34)18-23)19-36-31(38)22-10-7-20(8-11-22)9-15-25-16-14-21-4-3-17-35-30(21)37-25/h2,5-8,10-14,16,18H,3-4,9,15,17,19H2,1H3,(H,35,37)(H,36,38)
InChIKeyDDIBCPPKVVQDQZ-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.89
Rot. Bonds8

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

methyl 2-fluoro-6-[3-fluoro-4-[[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11720847) 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-[[[4-[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-[[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate
PubChem CID11720847
Molecular FormulaC32H29F2N3O3
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-[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)c2ccc(CCc3ccc4c(n3)NCCC4)cc2)c(F)c1
InChIInChI=1S/C32H29F2N3O3/c1-40-32(39)29-26(5-2-6-27(29)33)23-12-13-24(28(34)18-23)19-36-31(38)22-10-7-20(8-11-22)9-15-25-16-14-21-4-3-17-35-30(21)37-25/h2,5-8,10-14,16,18H,3-4,9,15,17,19H2,1H3,(H,35,37)(H,36,38)
InChIKeyDDIBCPPKVVQDQZ-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-[[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]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-[[[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
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411050

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-[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-[[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate (CID 11720847) is methyl 2-fluoro-6-[3-fluoro-4-[[[4-[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-[[[4-[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-[[[4-[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)c2ccc(CCc3ccc4c(n3)NCCC4)cc2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate?
The InChIKey is DDIBCPPKVVQDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O3/c1-40-32(39)29-26(5-2-6-27(29)33)23-12-13-24(28(34)18-23)19-36-31(38)22-10-7-20(8-11-22)9-15-25-16-14-21-4-3-17-35-30(21)37-25/h2,5-8,10-14,16,18H,3-4,9,15,17,19H2,1H3,(H,35,37)(H,36,38).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[4-[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-[[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11720847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).