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

C26H17F3N4O4S2 — CID 123989101

IUPACN-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide
SMILESCS(=O)(=O)c1cncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)c5cccc(F)c5)c4F)c3c2)c1
InChIInChI=1S/C26H17F3N4O4S2/c1-39(36,37)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)33-38(35)17-4-2-3-16(27)9-17/h2-13,33H,1H3,(H,31,32)
InChIKeyBZCOKSBRFHZWRA-UHFFFAOYSA-N
MW570.57 g/mol
LogP4.81
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide (PubChem CID 123989101) has the molecular formula C26H17F3N4O4S2 and a molecular weight of 570.57 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-fluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide
PubChem CID123989101
Molecular FormulaC26H17F3N4O4S2
Molecular Weight570.57 g/mol
Exact Mass570.06
IUPAC NameN-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide
SMILESCS(=O)(=O)c1cncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)c5cccc(F)c5)c4F)c3c2)c1
InChIInChI=1S/C26H17F3N4O4S2/c1-39(36,37)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)33-38(35)17-4-2-3-16(27)9-17/h2-13,33H,1H3,(H,31,32)
InChIKeyBZCOKSBRFHZWRA-UHFFFAOYSA-N
XLogP4.81
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Plx4032
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(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
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N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
N-methyl-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinecarboxamide
CID 25226483
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 49779658
N-[3-[(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide
CID 49779976
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-fluorobenzenesulfinamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide (CID 123989101) is N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide.
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-fluorobenzenesulfinamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide is CS(=O)(=O)c1cncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=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-fluorobenzenesulfinamide?
The InChIKey is BZCOKSBRFHZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O4S2/c1-39(36,37)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)33-38(35)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-fluorobenzenesulfinamide?
N-[2,4-difluoro-3-[5-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide has a molecular weight of 570.57 g/mol, XLogP of 4.81, 7 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-(5-methylsulfonyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfinamide is sourced from PubChem (CID 123989101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).