2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid

C20H17ClFN5O4 — CID 91162168

IUPAC2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl
InChIInChI=1S/C20H17ClFN5O4/c21-15-3-1-12(9-14(15)19(28)29)17-4-2-13(31-17)10-24-26-20-23-11-16(22)18(25-20)27-5-7-30-8-6-27/h1-4,9,11H,5-8,10H2,(H,28,29)/b26-24+
InChIKeyJYNSIMOZLXQOTD-SHHOIMCASA-N
MW445.84 g/mol
LogP4.35
Rot. Bonds6

About 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid (PubChem CID 91162168) has the molecular formula C20H17ClFN5O4 and a molecular weight of 445.84 g/mol. Its IUPAC name is 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid
PubChem CID91162168
Molecular FormulaC20H17ClFN5O4
Molecular Weight445.84 g/mol
Exact Mass445.10
IUPAC Name2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl
InChIInChI=1S/C20H17ClFN5O4/c21-15-3-1-12(9-14(15)19(28)29)17-4-2-13(31-17)10-24-26-20-23-11-16(22)18(25-20)27-5-7-30-8-6-27/h1-4,9,11H,5-8,10H2,(H,28,29)/b26-24+
InChIKeyJYNSIMOZLXQOTD-SHHOIMCASA-N
XLogP4.35
TPSA113.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 91933090
2-chloro-5-[5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzamide
CID 89362016
2-chloro-5-[[5-(4-fluorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
CID 91897850
1-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]naphthalen-2-ol
CID 91265121
1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone
CID 91387785
(2,7-dimethoxynaphthalen-1-yl)methyl-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazene
CID 170920906
3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-phenylaniline
CID 91250267
3-[4-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-methylanilino]phenyl]phenol
CID 91374655
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-(4-pyridin-3-ylphenyl)pyridin-3-amine
CID 91441124
5-(2-chloro-5-methylphenyl)-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 68573321
N-[3-chloro-4-(1H-pyrazol-5-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 91312010
2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]phenol
CID 91515693

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid (CID 91162168) is 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid?
The InChIKey is JYNSIMOZLXQOTD-SHHOIMCASA-N. The full InChI is InChI=1S/C20H17ClFN5O4/c21-15-3-1-12(9-14(15)19(28)29)17-4-2-13(31-17)10-24-26-20-23-11-16(22)18(25-20)27-5-7-30-8-6-27/h1-4,9,11H,5-8,10H2,(H,28,29)/b26-24+.
What are the key properties of 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid has a molecular weight of 445.84 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 91162168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).