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

C23H21F3N4O2S — CID 70298585

IUPAC1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCCCC3)cnc21
InChIInChI=1S/C23H21F3N4O2S/c24-23(25,26)30-14-18(13-28-30)21-15-29(33(31,32)19-9-5-2-6-10-19)22-20(21)11-17(12-27-22)16-7-3-1-4-8-16/h2,5-6,9-16H,1,3-4,7-8H2
InChIKeyIJYUDABYYRLKBN-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.66
Rot. Bonds4

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

1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 70298585) has the molecular formula C23H21F3N4O2S and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID70298585
Molecular FormulaC23H21F3N4O2S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCCCC3)cnc21
InChIInChI=1S/C23H21F3N4O2S/c24-23(25,26)30-14-18(13-28-30)21-15-29(33(31,32)19-9-5-2-6-10-19)22-20(21)11-17(12-27-22)16-7-3-1-4-8-16/h2,5-6,9-16H,1,3-4,7-8H2
InChIKeyIJYUDABYYRLKBN-UHFFFAOYSA-N
XLogP5.66
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 70298585) is 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCCCC3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is IJYUDABYYRLKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S/c24-23(25,26)30-14-18(13-28-30)21-15-29(33(31,32)19-9-5-2-6-10-19)22-20(21)11-17(12-27-22)16-7-3-1-4-8-16/h2,5-6,9-16H,1,3-4,7-8H2.
What are the key properties of 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 474.51 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70298585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).