[5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C23H20FIN4O2S — CID 145491933

IUPAC[5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCOc1ccccc1-c1cn(SI)c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H20FIN4O2S/c1-28(2)23(30)17-8-13(10-19(24)21(17)26)14-9-16-18(12-29(32-25)22(16)27-11-14)15-6-4-5-7-20(15)31-3/h4-12H,26H2,1-3H3
InChIKeyFOLLYFDBWXWENG-UHFFFAOYSA-N
MW562.41 g/mol
LogP5.65
Rot. Bonds5

About [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 145491933) has the molecular formula C23H20FIN4O2S and a molecular weight of 562.41 g/mol. Its IUPAC name is [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID145491933
Molecular FormulaC23H20FIN4O2S
Molecular Weight562.41 g/mol
Exact Mass562.03
IUPAC Name[5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCOc1ccccc1-c1cn(SI)c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H20FIN4O2S/c1-28(2)23(30)17-8-13(10-19(24)21(17)26)14-9-16-18(12-29(32-25)22(16)27-11-14)15-6-4-5-7-20(15)31-3/h4-12H,26H2,1-3H3
InChIKeyFOLLYFDBWXWENG-UHFFFAOYSA-N
XLogP5.65
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 145492411
3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700043
2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700180
2-amino-3-chloro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700190
[3-(2,6-dimethoxyphenyl)-5-[3-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 143540455
ethane;2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-propan-2-ylbenzamide
CID 145492430
2-formamido-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700179
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
CID 16750094
[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 145492438
2-[[2-(2-methoxyethoxy)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700228
N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 59700233
methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 59699712

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 145491933) is [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is COc1ccccc1-c1cn(SI)c2ncc(-c3cc(F)c(N)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is FOLLYFDBWXWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FIN4O2S/c1-28(2)23(30)17-8-13(10-19(24)21(17)26)14-9-16-18(12-29(32-25)22(16)27-11-14)15-6-4-5-7-20(15)31-3/h4-12H,26H2,1-3H3.
What are the key properties of [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 562.41 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-3-(dimethylcarbamoyl)-5-fluorophenyl]-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 145491933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).