N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C22H16F5N3O3S — CID 58086297

IUPACN-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc2[nH]cc(Cc3c(F)ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3F)c2c1
InChIInChI=1S/C22H16F5N3O3S/c1-33-14-9-16-12(10-28-21(16)29-11-14)7-17-18(23)5-6-19(20(17)24)30-34(31,32)15-4-2-3-13(8-15)22(25,26)27/h2-6,8-11,30H,7H2,1H3,(H,28,29)
InChIKeyKAOFIZOAKKJEOU-UHFFFAOYSA-N
MW497.45 g/mol
LogP5.26
Rot. Bonds6

About N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58086297) has the molecular formula C22H16F5N3O3S and a molecular weight of 497.45 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58086297
Molecular FormulaC22H16F5N3O3S
Molecular Weight497.45 g/mol
Exact Mass497.08
IUPAC NameN-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc2[nH]cc(Cc3c(F)ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3F)c2c1
InChIInChI=1S/C22H16F5N3O3S/c1-33-14-9-16-12(10-28-21(16)29-11-14)7-17-18(23)5-6-19(20(17)24)30-34(31,32)15-4-2-3-13(8-15)22(25,26)27/h2-6,8-11,30H,7H2,1H3,(H,28,29)
InChIKeyKAOFIZOAKKJEOU-UHFFFAOYSA-N
XLogP5.26
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(5-chloropyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143384167
2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
CID 58087397
N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 58087408
N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide
CID 121408768
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone
CID 143384309
N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-2,2,2-trifluoroacetamide
CID 58087276
N-[(4-methoxyphenyl)methyl]-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 17474210
3-[[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58087230
N-(4-ethyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 104621164
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 24502255
5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine
CID 67198646
1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,4-difluorophenyl]-3-(2,2,2-trifluoroethyl)urea
CID 58087144

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58086297) is N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cnc2[nH]cc(Cc3c(F)ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KAOFIZOAKKJEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O3S/c1-33-14-9-16-12(10-28-21(16)29-11-14)7-17-18(23)5-6-19(20(17)24)30-34(31,32)15-4-2-3-13(8-15)22(25,26)27/h2-6,8-11,30H,7H2,1H3,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 497.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58086297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).