4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine

C25H27FIN3O3 — CID 156718014

IUPAC4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine
SMILESCC=C(Cc1cccc(OC)c1)NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCI2(N)=O
InChIInChI=1S/C25H27FIN3O3/c1-3-20(13-17-5-4-6-22(14-17)32-2)29-12-11-21-15-23-25(33-16-27(23,28)31)24(30-21)18-7-9-19(26)10-8-18/h3-10,14-15,29H,11-13,16H2,1-2H3,(H2,28,31)
InChIKeyBZXNQAVBLFLZNR-UHFFFAOYSA-N
MW563.41 g/mol
LogP4.96
Rot. Bonds8

About 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine

4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine (PubChem CID 156718014) has the molecular formula C25H27FIN3O3 and a molecular weight of 563.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine
PubChem CID156718014
Molecular FormulaC25H27FIN3O3
Molecular Weight563.41 g/mol
Exact Mass563.11
IUPAC Name4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine
SMILESCC=C(Cc1cccc(OC)c1)NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCI2(N)=O
InChIInChI=1S/C25H27FIN3O3/c1-3-20(13-17-5-4-6-22(14-17)32-2)29-12-11-21-15-23-25(33-16-27(23,28)31)24(30-21)18-7-9-19(26)10-8-18/h3-10,14-15,29H,11-13,16H2,1-2H3,(H2,28,31)
InChIKeyBZXNQAVBLFLZNR-UHFFFAOYSA-N
XLogP4.96
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 2090704
4-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317450
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
N-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]-3-(3-methoxyphenyl)propanamide
CID 110641153
N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-(3-methoxyphenyl)acetamide
CID 92603498
2-(3-methoxyphenyl)-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 110789865
1-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108867745
2-[3-(3-fluorophenyl)-1H-indazol-5-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22260918
2-(3-methoxyphenyl)-N-[2-(1,3-oxazol-4-yl)ethyl]acetamide
CID 110722006
N'-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108946382
2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-N-[(3-methoxyphenyl)methyl]propanamide
CID 56571156
N-ethyl-N-(4-fluorophenyl)-2-(3-methoxyphenyl)acetamide
CID 60592511

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine?
The IUPAC name of 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine (CID 156718014) is 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine?
The canonical SMILES for 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine is CC=C(Cc1cccc(OC)c1)NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCI2(N)=O.
What is the InChIKey of 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine?
The InChIKey is BZXNQAVBLFLZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FIN3O3/c1-3-20(13-17-5-4-6-22(14-17)32-2)29-12-11-21-15-23-25(33-16-27(23,28)31)24(30-21)18-7-9-19(26)10-8-18/h3-10,14-15,29H,11-13,16H2,1-2H3,(H2,28,31).
What are the key properties of 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine?
4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine has a molecular weight of 563.41 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[2-[1-(3-methoxyphenyl)but-2-en-2-ylamino]ethyl]-1-oxo-2H-[1,3]iodoxolo[4,5-c]pyridin-1-amine is sourced from PubChem (CID 156718014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).