4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

C17H13ClFN3O2S — CID 171614818

IUPAC4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(CCF)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C17H13ClFN3O2S/c1-11-2-4-14(5-3-11)25(23,24)22-13(6-7-19)8-15-16(18)12(9-20)10-21-17(15)22/h2-5,8,10H,6-7H2,1H3
InChIKeyHNIQAGKZEXXAPO-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.62
Rot. Bonds4

About 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614818) has the molecular formula C17H13ClFN3O2S and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614818
Molecular FormulaC17H13ClFN3O2S
Molecular Weight377.83 g/mol
Exact Mass377.04
IUPAC Name4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(CCF)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C17H13ClFN3O2S/c1-11-2-4-14(5-3-11)25(23,24)22-13(6-7-19)8-15-16(18)12(9-20)10-21-17(15)22/h2-5,8,10H,6-7H2,1H3
InChIKeyHNIQAGKZEXXAPO-UHFFFAOYSA-N
XLogP3.62
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614818) is 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(CCF)cc3c(Cl)c(C#N)cnc32)cc1.
What is the InChIKey of 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is HNIQAGKZEXXAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2S/c1-11-2-4-14(5-3-11)25(23,24)22-13(6-7-19)8-15-16(18)12(9-20)10-21-17(15)22/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 377.83 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).