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8DW

C22H19FN4O5S — CID 163196949

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(OS(=O)(=O)F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26)
InChIKeyNPCQFNRTXVLCCU-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.60
Rot. Bonds6

About 8DW

8DW (PubChem CID 163196949) has the molecular formula C22H19FN4O5S and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name8DW
PubChem CID163196949
Molecular FormulaC22H19FN4O5S
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(OS(=O)(=O)F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26)
InChIKeyNPCQFNRTXVLCCU-UHFFFAOYSA-N
XLogP3.60
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8DW?
The IUPAC name of 8DW (CID 163196949) is 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 8DW?
The canonical SMILES for 8DW is COc1ccc(OS(=O)(=O)F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 8DW?
The InChIKey is NPCQFNRTXVLCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26).
What are the key properties of 8DW?
8DW has a molecular weight of 470.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8DW is sourced from PubChem (CID 163196949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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