1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

C25H23F2N3O4S2 — CID 71122676

IUPAC1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C25H23F2N3O4S2/c26-24(27)23-17-22-21(13-14-28-25(22)30(23)36(33,34)19-7-3-1-4-8-19)18-9-11-20(12-10-18)35(31,32)29-15-5-2-6-16-29/h1,3-4,7-14,17,24H,2,5-6,15-16H2
InChIKeyYOOPNWAUHMIJAT-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.05
Rot. Bonds6

About 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 71122676) has the molecular formula C25H23F2N3O4S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID71122676
Molecular FormulaC25H23F2N3O4S2
Molecular Weight531.61 g/mol
Exact Mass531.11
IUPAC Name1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C25H23F2N3O4S2/c26-24(27)23-17-22-21(13-14-28-25(22)30(23)36(33,34)19-7-3-1-4-8-19)18-9-11-20(12-10-18)35(31,32)29-15-5-2-6-16-29/h1,3-4,7-14,17,24H,2,5-6,15-16H2
InChIKeyYOOPNWAUHMIJAT-UHFFFAOYSA-N
XLogP5.05
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (CID 71122676) is 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1)N1CCCCC1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is YOOPNWAUHMIJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4S2/c26-24(27)23-17-22-21(13-14-28-25(22)30(23)36(33,34)19-7-3-1-4-8-19)18-9-11-20(12-10-18)35(31,32)29-15-5-2-6-16-29/h1,3-4,7-14,17,24H,2,5-6,15-16H2.
What are the key properties of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 531.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71122676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).