[5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C29H21FIN5S — CID 135169220

IUPAC[5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESFc1cc(-c2cn(SI)c3ncc(CNCc4ccccc4)cc23)cc2c(-c3cccnc3)ccnc12
InChIInChI=1S/C29H21FIN5S/c30-27-13-22(12-24-23(8-10-34-28(24)27)21-7-4-9-32-17-21)26-18-36(37-31)29-25(26)11-20(16-35-29)15-33-14-19-5-2-1-3-6-19/h1-13,16-18,33H,14-15H2
InChIKeyJAPYZLDGELPEBI-UHFFFAOYSA-N
MW617.49 g/mol
LogP7.59
Rot. Bonds7

About [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 135169220) has the molecular formula C29H21FIN5S and a molecular weight of 617.49 g/mol. Its IUPAC name is [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID135169220
Molecular FormulaC29H21FIN5S
Molecular Weight617.49 g/mol
Exact Mass617.05
IUPAC Name[5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESFc1cc(-c2cn(SI)c3ncc(CNCc4ccccc4)cc23)cc2c(-c3cccnc3)ccnc12
InChIInChI=1S/C29H21FIN5S/c30-27-13-22(12-24-23(8-10-34-28(24)27)21-7-4-9-32-17-21)26-18-36(37-31)29-25(26)11-20(16-35-29)15-33-14-19-5-2-1-3-6-19/h1-13,16-18,33H,14-15H2
InChIKeyJAPYZLDGELPEBI-UHFFFAOYSA-N
XLogP7.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.49
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 135169220) is [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is Fc1cc(-c2cn(SI)c3ncc(CNCc4ccccc4)cc23)cc2c(-c3cccnc3)ccnc12.
What is the InChIKey of [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is JAPYZLDGELPEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FIN5S/c30-27-13-22(12-24-23(8-10-34-28(24)27)21-7-4-9-32-17-21)26-18-36(37-31)29-25(26)11-20(16-35-29)15-33-14-19-5-2-1-3-6-19/h1-13,16-18,33H,14-15H2.
What are the key properties of [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 617.49 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 135169220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).