N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide

C28H16F3N5O3S — CID 58368738

IUPACN-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc4nccnc4c3)cc12
InChIInChI=1S/C28H16F3N5O3S/c29-17-2-1-3-18(12-17)40(38,39)36-23-7-5-21(30)25(26(23)31)27(37)20-14-35-28-19(20)10-16(13-34-28)15-4-6-22-24(11-15)33-9-8-32-22/h1-14,36H,(H,34,35)
InChIKeyXWCPZWDPCCAJGH-UHFFFAOYSA-N
MW559.53 g/mol
LogP5.62
Rot. Bonds6

About N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide

N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368738) has the molecular formula C28H16F3N5O3S and a molecular weight of 559.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide
PubChem CID58368738
Molecular FormulaC28H16F3N5O3S
Molecular Weight559.53 g/mol
Exact Mass559.09
IUPAC NameN-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc4nccnc4c3)cc12
InChIInChI=1S/C28H16F3N5O3S/c29-17-2-1-3-18(12-17)40(38,39)36-23-7-5-21(30)25(26(23)31)27(37)20-14-35-28-19(20)10-16(13-34-28)15-4-6-22-24(11-15)33-9-8-32-22/h1-14,36H,(H,34,35)
InChIKeyXWCPZWDPCCAJGH-UHFFFAOYSA-N
XLogP5.62
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide (CID 58368738) is N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc4nccnc4c3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is XWCPZWDPCCAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F3N5O3S/c29-17-2-1-3-18(12-17)40(38,39)36-23-7-5-21(30)25(26(23)31)27(37)20-14-35-28-19(20)10-16(13-34-28)15-4-6-22-24(11-15)33-9-8-32-22/h1-14,36H,(H,34,35).
What are the key properties of N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 559.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).