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

C26H17F3N4O5S2 — CID 58368757

IUPACN-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCS(=O)(=O)c1cncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)c1
InChIInChI=1S/C26H17F3N4O5S2/c1-39(35,36)18-7-14(10-30-12-18)15-8-19-20(13-32-26(19)31-11-15)25(34)23-21(28)5-6-22(24(23)29)33-40(37,38)17-4-2-3-16(27)9-17/h2-13,33H,1H3,(H,31,32)
InChIKeyNCUQUPZCWABVGU-UHFFFAOYSA-N
MW586.57 g/mol
LogP4.48
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368757) has the molecular formula C26H17F3N4O5S2 and a molecular weight of 586.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID58368757
Molecular FormulaC26H17F3N4O5S2
Molecular Weight586.57 g/mol
Exact Mass586.06
IUPAC NameN-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCS(=O)(=O)c1cncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)c1
InChIInChI=1S/C26H17F3N4O5S2/c1-39(35,36)18-7-14(10-30-12-18)15-8-19-20(13-32-26(19)31-11-15)25(34)23-21(28)5-6-22(24(23)29)33-40(37,38)17-4-2-3-16(27)9-17/h2-13,33H,1H3,(H,31,32)
InChIKeyNCUQUPZCWABVGU-UHFFFAOYSA-N
XLogP4.48
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

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N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
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Vemurafenib impurity 5
CID 58087865

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368757) is N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is CS(=O)(=O)c1cncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)c1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is NCUQUPZCWABVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O5S2/c1-39(35,36)18-7-14(10-30-12-18)15-8-19-20(13-32-26(19)31-11-15)25(34)23-21(28)5-6-22(24(23)29)33-40(37,38)17-4-2-3-16(27)9-17/h2-13,33H,1H3,(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 586.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).