1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine

C15H13F3N2O2S — CID 141219598

IUPAC1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine
SMILESCC1(S(=O)(=O)n2ccc3cccnc32)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C15H13F3N2O2S/c1-14(7-2-5-12(10-14)15(16,17)18)23(21,22)20-9-6-11-4-3-8-19-13(11)20/h2-6,8-10H,7H2,1H3
InChIKeyKXLSOEHEADHUAH-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.42
Rot. Bonds2

About 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine

1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 141219598) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine
PubChem CID141219598
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine
SMILESCC1(S(=O)(=O)n2ccc3cccnc32)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C15H13F3N2O2S/c1-14(7-2-5-12(10-14)15(16,17)18)23(21,22)20-9-6-11-4-3-8-19-13(11)20/h2-6,8-10H,7H2,1H3
InChIKeyKXLSOEHEADHUAH-UHFFFAOYSA-N
XLogP3.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine (CID 141219598) is 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine is CC1(S(=O)(=O)n2ccc3cccnc32)C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is KXLSOEHEADHUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c1-14(7-2-5-12(10-14)15(16,17)18)23(21,22)20-9-6-11-4-3-8-19-13(11)20/h2-6,8-10H,7H2,1H3.
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine?
1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 342.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141219598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).