4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine

C16H16FN7O4S — CID 22273647

IUPAC4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1c(OCCNS(N)(=O)=O)cn2ncnc(Oc3cnc4[nH]ccc4c3F)c12
InChIInChI=1S/C16H16FN7O4S/c1-9-12(27-5-4-23-29(18,25)26)7-24-14(9)16(21-8-22-24)28-11-6-20-15-10(13(11)17)2-3-19-15/h2-3,6-8,23H,4-5H2,1H3,(H,19,20)(H2,18,25,26)
InChIKeyXIRDMSSFOUZRJF-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.02
Rot. Bonds7

About 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine

4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 22273647) has the molecular formula C16H16FN7O4S and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID22273647
Molecular FormulaC16H16FN7O4S
Molecular Weight421.41 g/mol
Exact Mass421.10
IUPAC Name4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1c(OCCNS(N)(=O)=O)cn2ncnc(Oc3cnc4[nH]ccc4c3F)c12
InChIInChI=1S/C16H16FN7O4S/c1-9-12(27-5-4-23-29(18,25)26)7-24-14(9)16(21-8-22-24)28-11-6-20-15-10(13(11)17)2-3-19-15/h2-3,6-8,23H,4-5H2,1H3,(H,19,20)(H2,18,25,26)
InChIKeyXIRDMSSFOUZRJF-UHFFFAOYSA-N
XLogP1.02
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine (CID 22273647) is 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine is Cc1c(OCCNS(N)(=O)=O)cn2ncnc(Oc3cnc4[nH]ccc4c3F)c12.
What is the InChIKey of 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is XIRDMSSFOUZRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7O4S/c1-9-12(27-5-4-23-29(18,25)26)7-24-14(9)16(21-8-22-24)28-11-6-20-15-10(13(11)17)2-3-19-15/h2-3,6-8,23H,4-5H2,1H3,(H,19,20)(H2,18,25,26).
What are the key properties of 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine?
4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 421.41 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methyl-6-[2-(sulfamoylamino)ethoxy]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 22273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).