5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C21H18FN3O2S — CID 90313389

IUPAC5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)S(=O)(=O)c1ncccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C21H18FN3O2S/c1-13(2)28(26,27)21-18(4-3-8-24-21)14-5-6-17(19(22)11-14)16-10-15-7-9-23-20(15)25-12-16/h3-13H,1-2H3,(H,23,25)
InChIKeyVCFCNJXFPVQIPL-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.61
Rot. Bonds4

About 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90313389) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90313389
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)S(=O)(=O)c1ncccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C21H18FN3O2S/c1-13(2)28(26,27)21-18(4-3-8-24-21)14-5-6-17(19(22)11-14)16-10-15-7-9-23-20(15)25-12-16/h3-13H,1-2H3,(H,23,25)
InChIKeyVCFCNJXFPVQIPL-UHFFFAOYSA-N
XLogP4.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 90313389) is 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)S(=O)(=O)c1ncccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VCFCNJXFPVQIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-13(2)28(26,27)21-18(4-3-8-24-21)14-5-6-17(19(22)11-14)16-10-15-7-9-23-20(15)25-12-16/h3-13H,1-2H3,(H,23,25).
What are the key properties of 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 395.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-propan-2-ylsulfonyl-3-pyridinyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90313389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).