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

C20H15ClFN5O2S — CID 171614806

IUPAC4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(CCF)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C20H15ClFN5O2S/c1-13-2-4-16(5-3-13)30(28,29)27-18(15-11-25-26(12-15)7-6-22)8-17-19(21)14(9-23)10-24-20(17)27/h2-5,8,10-12H,6-7H2,1H3
InChIKeyARLDKMIPLFXLMK-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.94
Rot. Bonds5

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

4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614806) has the molecular formula C20H15ClFN5O2S and a molecular weight of 443.89 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614806
Molecular FormulaC20H15ClFN5O2S
Molecular Weight443.89 g/mol
Exact Mass443.06
IUPAC Name4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(CCF)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C20H15ClFN5O2S/c1-13-2-4-16(5-3-13)30(28,29)27-18(15-11-25-26(12-15)7-6-22)8-17-19(21)14(9-23)10-24-20(17)27/h2-5,8,10-12H,6-7H2,1H3
InChIKeyARLDKMIPLFXLMK-UHFFFAOYSA-N
XLogP3.94
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614806) is 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cnn(CCF)c3)cc3c(Cl)c(C#N)cnc32)cc1.
What is the InChIKey of 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ARLDKMIPLFXLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O2S/c1-13-2-4-16(5-3-13)30(28,29)27-18(15-11-25-26(12-15)7-6-22)8-17-19(21)14(9-23)10-24-20(17)27/h2-5,8,10-12H,6-7H2,1H3.
What are the key properties of 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 443.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(2-fluoroethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).