4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C18H14ClFN4O2S — CID 164572636

IUPAC4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3F)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C18H14ClFN4O2S/c1-11-3-5-12(6-4-11)27(25,26)24-16(14-10-23(2)22-17(14)20)9-13-15(19)7-8-21-18(13)24/h3-10H,1-2H3
InChIKeyYACMJWVBTFUFRO-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.77
Rot. Bonds3

About 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 164572636) has the molecular formula C18H14ClFN4O2S and a molecular weight of 404.85 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID164572636
Molecular FormulaC18H14ClFN4O2S
Molecular Weight404.85 g/mol
Exact Mass404.05
IUPAC Name4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3F)cc3c(Cl)ccnc32)cc1
InChIInChI=1S/C18H14ClFN4O2S/c1-11-3-5-12(6-4-11)27(25,26)24-16(14-10-23(2)22-17(14)20)9-13-15(19)7-8-21-18(13)24/h3-10H,1-2H3
InChIKeyYACMJWVBTFUFRO-UHFFFAOYSA-N
XLogP3.77
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 164572636) is 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3F)cc3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is YACMJWVBTFUFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S/c1-11-3-5-12(6-4-11)27(25,26)24-16(14-10-23(2)22-17(14)20)9-13-15(19)7-8-21-18(13)24/h3-10H,1-2H3.
What are the key properties of 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 404.85 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-fluoro-1-methylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 164572636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).