[5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C17H11BrFIN4S — CID 144568326

IUPAC[5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESFc1ccc(Cn2cc(-c3cn(SI)c4ncc(Br)cc34)cn2)cc1
InChIInChI=1S/C17H11BrFIN4S/c18-13-5-15-16(10-24(25-20)17(15)21-7-13)12-6-22-23(9-12)8-11-1-3-14(19)4-2-11/h1-7,9-10H,8H2
InChIKeyVUZRMHJEYUPDQI-UHFFFAOYSA-N
MW529.18 g/mol
LogP5.70
Rot. Bonds4

About [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 144568326) has the molecular formula C17H11BrFIN4S and a molecular weight of 529.18 g/mol. Its IUPAC name is [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID144568326
Molecular FormulaC17H11BrFIN4S
Molecular Weight529.18 g/mol
Exact Mass527.89
IUPAC Name[5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESFc1ccc(Cn2cc(-c3cn(SI)c4ncc(Br)cc34)cn2)cc1
InChIInChI=1S/C17H11BrFIN4S/c18-13-5-15-16(10-24(25-20)17(15)21-7-13)12-6-22-23(9-12)8-11-1-3-14(19)4-2-11/h1-7,9-10H,8H2
InChIKeyVUZRMHJEYUPDQI-UHFFFAOYSA-N
XLogP5.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.18
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-3-[3-(dimethylaminosulfanyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 144735612
[1-[[4-(4-fluorophenyl)phenyl]methyl]pyrazol-4-yl]methanol
CID 166351915
1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole
CID 79784159
5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
CID 147461020
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 137403911
4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 63278715
1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole
CID 79783115
6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine
CID 166365756
[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 144568328
2-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338379
2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338336

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 144568326) is [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is Fc1ccc(Cn2cc(-c3cn(SI)c4ncc(Br)cc34)cn2)cc1.
What is the InChIKey of [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is VUZRMHJEYUPDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFIN4S/c18-13-5-15-16(10-24(25-20)17(15)21-7-13)12-6-22-23(9-12)8-11-1-3-14(19)4-2-11/h1-7,9-10H,8H2.
What are the key properties of [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 529.18 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 144568326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).