1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

C17H10BrF3N4O2S — CID 59238648

IUPAC1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(Br)cnc21
InChIInChI=1S/C17H10BrF3N4O2S/c18-12-6-14-15(11-7-23-25(9-11)17(19,20)21)10-24(16(14)22-8-12)28(26,27)13-4-2-1-3-5-13/h1-10H
InChIKeyRFQYOUCUDIGFNE-UHFFFAOYSA-N
MW471.26 g/mol
LogP4.38
Rot. Bonds3

About 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 59238648) has the molecular formula C17H10BrF3N4O2S and a molecular weight of 471.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID59238648
Molecular FormulaC17H10BrF3N4O2S
Molecular Weight471.26 g/mol
Exact Mass469.97
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(Br)cnc21
InChIInChI=1S/C17H10BrF3N4O2S/c18-12-6-14-15(11-7-23-25(9-11)17(19,20)21)10-24(16(14)22-8-12)28(26,27)13-4-2-1-3-5-13/h1-10H
InChIKeyRFQYOUCUDIGFNE-UHFFFAOYSA-N
XLogP4.38
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 59238648) is 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(Br)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is RFQYOUCUDIGFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N4O2S/c18-12-6-14-15(11-7-23-25(9-11)17(19,20)21)10-24(16(14)22-8-12)28(26,27)13-4-2-1-3-5-13/h1-10H.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 471.26 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).