2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine

C16H17IN4O4S — CID 175504289

IUPAC2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)n1c(I)cc2c(Oc3cn[nH]c3C3CCOCC3)ccnc21
InChIInChI=1S/C16H17IN4O4S/c1-26(22,23)21-14(17)8-11-12(2-5-18-16(11)21)25-13-9-19-20-15(13)10-3-6-24-7-4-10/h2,5,8-10H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyJJQOSQUPBIFIPH-UHFFFAOYSA-N
MW488.31 g/mol
LogP2.86
Rot. Bonds4

About 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine

2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine (PubChem CID 175504289) has the molecular formula C16H17IN4O4S and a molecular weight of 488.31 g/mol. Its IUPAC name is 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine
PubChem CID175504289
Molecular FormulaC16H17IN4O4S
Molecular Weight488.31 g/mol
Exact Mass488.00
IUPAC Name2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)n1c(I)cc2c(Oc3cn[nH]c3C3CCOCC3)ccnc21
InChIInChI=1S/C16H17IN4O4S/c1-26(22,23)21-14(17)8-11-12(2-5-18-16(11)21)25-13-9-19-20-15(13)10-3-6-24-7-4-10/h2,5,8-10H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyJJQOSQUPBIFIPH-UHFFFAOYSA-N
XLogP2.86
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-iodo-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-(oxan-4-yl)ethanone
CID 175504283
2-(1-benzylsulfonyl-2-iodopyrrolo[2,3-b]pyridin-4-yl)oxy-1-(oxan-4-yl)ethanone
CID 175504286
2-bromo-4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1-(2-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 175190996
4-methyl-5-(oxan-4-yl)-1H-pyrazole
CID 144872646
4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-1H-pyrrolo[2,3-b]pyridine
CID 162512313
1-[5-(oxan-4-yl)-1H-pyrazol-4-yl]ethanone
CID 105448069
4-methylsulfonyl-5-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 124991874
4-bromo-5-(oxan-4-yl)-1H-pyrazole
CID 83711956
5-(oxan-4-yl)-1H-pyrazole-4-carbaldehyde
CID 82409142
2-[4-[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxyquinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 172677123
[5-(oxan-4-yl)-1H-pyrazol-4-yl]methanol
CID 121212017
methyl 3-[5-(oxan-4-yl)-1H-pyrazol-4-yl]propanoate
CID 121212036

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine (CID 175504289) is 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine is CS(=O)(=O)n1c(I)cc2c(Oc3cn[nH]c3C3CCOCC3)ccnc21.
What is the InChIKey of 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine?
The InChIKey is JJQOSQUPBIFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4O4S/c1-26(22,23)21-14(17)8-11-12(2-5-18-16(11)21)25-13-9-19-20-15(13)10-3-6-24-7-4-10/h2,5,8-10H,3-4,6-7H2,1H3,(H,19,20).
What are the key properties of 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine?
2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine has a molecular weight of 488.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methylsulfonyl-4-[[5-(oxan-4-yl)-1H-pyrazol-4-yl]oxy]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175504289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).