3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine

C18H17F3N4O2S — CID 25191365

IUPAC3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-4-14(11-13)28(26,27)25-12-16(24-9-7-22-8-10-24)17-15(25)5-2-6-23-17/h1-6,11-12,22H,7-10H2
InChIKeyFXKNQEDWNCPKLL-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.70
Rot. Bonds3

About 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine

3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine (PubChem CID 25191365) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine
PubChem CID25191365
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-4-14(11-13)28(26,27)25-12-16(24-9-7-22-8-10-24)17-15(25)5-2-6-23-17/h1-6,11-12,22H,7-10H2
InChIKeyFXKNQEDWNCPKLL-UHFFFAOYSA-N
XLogP2.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
The IUPAC name of 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine (CID 25191365) is 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine is O=S(=O)(c1cccc(C(F)(F)F)c1)n1cc(N2CCNCC2)c2ncccc21.
What is the InChIKey of 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
The InChIKey is FXKNQEDWNCPKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)13-3-1-4-14(11-13)28(26,27)25-12-16(24-9-7-22-8-10-24)17-15(25)5-2-6-23-17/h1-6,11-12,22H,7-10H2.
What are the key properties of 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine has a molecular weight of 410.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 25191365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).