1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine

C20H15F2N3O4S2 — CID 59406286

IUPAC1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C20H15F2N3O4S2/c1-30(26,27)18-8-7-13(12-24-18)15-9-10-23-20-16(15)11-17(19(21)22)25(20)31(28,29)14-5-3-2-4-6-14/h2-12,19H,1H3
InChIKeyITGYVQNSAPEWGZ-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.68
Rot. Bonds5

About 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 59406286) has the molecular formula C20H15F2N3O4S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID59406286
Molecular FormulaC20H15F2N3O4S2
Molecular Weight463.49 g/mol
Exact Mass463.05
IUPAC Name1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C20H15F2N3O4S2/c1-30(26,27)18-8-7-13(12-24-18)15-9-10-23-20-16(15)11-17(19(21)22)25(20)31(28,29)14-5-3-2-4-6-14/h2-12,19H,1H3
InChIKeyITGYVQNSAPEWGZ-UHFFFAOYSA-N
XLogP3.68
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine (CID 59406286) is 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is ITGYVQNSAPEWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O4S2/c1-30(26,27)18-8-7-13(12-24-18)15-9-10-23-20-16(15)11-17(19(21)22)25(20)31(28,29)14-5-3-2-4-6-14/h2-12,19H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 463.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(6-methylsulfonyl-3-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59406286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).