4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride

C22H19FN4O4S — CID 177375710

IUPAC4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride
SMILESCOc1cc(S(=O)(=O)F)ccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19FN4O4S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-5-4-16(32(23,29)30)8-20(17)31-3/h4-12H,1-3H3,(H,25,26)
InChIKeyVRPOFDRXTTXVAA-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.66
Rot. Bonds5

About 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride

4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride (PubChem CID 177375710) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride
PubChem CID177375710
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride
SMILESCOc1cc(S(=O)(=O)F)ccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19FN4O4S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-5-4-16(32(23,29)30)8-20(17)31-3/h4-12H,1-3H3,(H,25,26)
InChIKeyVRPOFDRXTTXVAA-UHFFFAOYSA-N
XLogP3.66
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride?
The IUPAC name of 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride (CID 177375710) is 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride.
What is the SMILES notation for 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride?
The canonical SMILES for 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride is COc1cc(S(=O)(=O)F)ccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride?
The InChIKey is VRPOFDRXTTXVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-5-4-16(32(23,29)30)8-20(17)31-3/h4-12H,1-3H3,(H,25,26).
What are the key properties of 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride?
4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride has a molecular weight of 454.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride is sourced from PubChem (CID 177375710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).