[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol

C22H25FN4O4S — CID 163251994

IUPAC[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol
SMILESCOc1nccc(OC2CCC2)c1-c1cn(SF)c2nc(NC=O)ccc12.OCC1CC1
InChIInChI=1S/C18H17FN4O3S.C4H8O/c1-25-18-16(14(7-8-20-18)26-11-3-2-4-11)13-9-23(27-19)17-12(13)5-6-15(22-17)21-10-24;5-3-4-1-2-4/h5-11H,2-4H2,1H3,(H,21,22,24);4-5H,1-3H2
InChIKeyGWSLZVMAAQTCOY-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.38
Rot. Bonds8

About [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol

[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol (PubChem CID 163251994) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol.

Molecular Properties

Compound Name[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol
PubChem CID163251994
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol
SMILESCOc1nccc(OC2CCC2)c1-c1cn(SF)c2nc(NC=O)ccc12.OCC1CC1
InChIInChI=1S/C18H17FN4O3S.C4H8O/c1-25-18-16(14(7-8-20-18)26-11-3-2-4-11)13-9-23(27-19)17-12(13)5-6-15(22-17)21-10-24;5-3-4-1-2-4/h5-11H,2-4H2,1H3,(H,21,22,24);4-5H,1-3H2
InChIKeyGWSLZVMAAQTCOY-UHFFFAOYSA-N
XLogP4.38
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-N-[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-formylcyclopropane-1-carboxamide
CID 163251103
cyclopropane;N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]formamide
CID 163250887
N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 174055725
methyl 2-[[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamoyl]cyclopropane-1-carboxylate
CID 174055588
[6-formamido-3-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251152
[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251900
trans-(1R,2R)-2-[2-(azetidin-1-yl)ethoxy]-N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251109
[6-amino-3-(4,6-dimethoxypyrimidin-5-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163250878
[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen
CID 163250781
N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;molecular hydrogen;hydrofluoride
CID 163250700
[6-chloro-3-(2-cyclopropyloxy-6-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251012
cis-(1S,2S)-N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 163251816

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol?
The IUPAC name of [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol (CID 163251994) is [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol.
What is the SMILES notation for [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol?
The canonical SMILES for [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol is COc1nccc(OC2CCC2)c1-c1cn(SF)c2nc(NC=O)ccc12.OCC1CC1.
What is the InChIKey of [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol?
The InChIKey is GWSLZVMAAQTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S.C4H8O/c1-25-18-16(14(7-8-20-18)26-11-3-2-4-11)13-9-23(27-19)17-12(13)5-6-15(22-17)21-10-24;5-3-4-1-2-4/h5-11H,2-4H2,1H3,(H,21,22,24);4-5H,1-3H2.
What are the key properties of [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol?
[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol has a molecular weight of 460.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol is sourced from PubChem (CID 163251994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).