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

C27H23FIN7OS — CID 135169342

IUPAC[3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESO=C(NCc1cncnc1)c1cnc2c(c1)c(-c1cc(F)c3nccc(N4CCCCC4)c3c1)cn2SI
InChIInChI=1S/C27H23FIN7OS/c28-23-10-18(8-21-24(4-5-32-25(21)23)35-6-2-1-3-7-35)22-15-36(38-29)26-20(22)9-19(14-33-26)27(37)34-13-17-11-30-16-31-12-17/h4-5,8-12,14-16H,1-3,6-7,13H2,(H,34,37)
InChIKeyQAVITADBCUJFBS-UHFFFAOYSA-N
MW639.50 g/mol
LogP5.95
Rot. Bonds6

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

[3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 135169342) has the molecular formula C27H23FIN7OS and a molecular weight of 639.50 g/mol. Its IUPAC name is [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID135169342
Molecular FormulaC27H23FIN7OS
Molecular Weight639.50 g/mol
Exact Mass639.07
IUPAC Name[3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESO=C(NCc1cncnc1)c1cnc2c(c1)c(-c1cc(F)c3nccc(N4CCCCC4)c3c1)cn2SI
InChIInChI=1S/C27H23FIN7OS/c28-23-10-18(8-21-24(4-5-32-25(21)23)35-6-2-1-3-7-35)22-15-36(38-29)26-20(22)9-19(14-33-26)27(37)34-13-17-11-30-16-31-12-17/h4-5,8-12,14-16H,1-3,6-7,13H2,(H,34,37)
InChIKeyQAVITADBCUJFBS-UHFFFAOYSA-N
XLogP5.95
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145484
[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
CID 135145739
[5-[(benzylamino)methyl]-3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 135169220
5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109226474
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408
5-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109106016
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 132970218
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
N-[(4-methylsulfanylphenyl)methyl]-4-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50848410
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372
2-(4-piperidin-1-ylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258918

Frequently Asked Questions

What is the IUPAC name of [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 135169342) is [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is O=C(NCc1cncnc1)c1cnc2c(c1)c(-c1cc(F)c3nccc(N4CCCCC4)c3c1)cn2SI.
What is the InChIKey of [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is QAVITADBCUJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FIN7OS/c28-23-10-18(8-21-24(4-5-32-25(21)23)35-6-2-1-3-7-35)22-15-36(38-29)26-20(22)9-19(14-33-26)27(37)34-13-17-11-30-16-31-12-17/h4-5,8-12,14-16H,1-3,6-7,13H2,(H,34,37).
What are the key properties of [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 639.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 135169342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).