2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline

C21H17F2N3O2S — CID 58087397

IUPAC2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(Cc4c(F)ccc(N)c4F)c3c2)c1
InChIInChI=1S/C21H17F2N3O2S/c1-29(27,28)15-4-2-3-12(7-15)13-8-16-14(11-26-21(16)25-10-13)9-17-18(22)5-6-19(24)20(17)23/h2-8,10-11H,9,24H2,1H3,(H,25,26)
InChIKeyQLKPRPNYUWYOGU-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.08
Rot. Bonds4

About 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline

2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline (PubChem CID 58087397) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
PubChem CID58087397
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(Cc4c(F)ccc(N)c4F)c3c2)c1
InChIInChI=1S/C21H17F2N3O2S/c1-29(27,28)15-4-2-3-12(7-15)13-8-16-14(11-26-21(16)25-10-13)9-17-18(22)5-6-19(24)20(17)23/h2-8,10-11H,9,24H2,1H3,(H,25,26)
InChIKeyQLKPRPNYUWYOGU-UHFFFAOYSA-N
XLogP4.08
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 58087408
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 58086089
3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 58086533
N-[2,4-difluoro-3-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58086297
N-[3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;methane
CID 162248609
3-[(3-butoxy-2,6-difluorophenyl)methyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 66827071
N-methyl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 172894702
2,4-difluoro-3-[(5-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol
CID 58182229
N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
CID 66647008
N,N-dimethyl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 172894596
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 146304364
3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 58087321

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?
The IUPAC name of 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline (CID 58087397) is 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline.
What is the SMILES notation for 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?
The canonical SMILES for 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline is CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(Cc4c(F)ccc(N)c4F)c3c2)c1.
What is the InChIKey of 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?
The InChIKey is QLKPRPNYUWYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-29(27,28)15-4-2-3-12(7-15)13-8-16-14(11-26-21(16)25-10-13)9-17-18(22)5-6-19(24)20(17)23/h2-8,10-11H,9,24H2,1H3,(H,25,26).
What are the key properties of 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline?
2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline has a molecular weight of 413.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]aniline is sourced from PubChem (CID 58087397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).