N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide

C22H16F3N3O4S — CID 121408768

IUPACN-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4CF)c3F)c2c1
InChIInChI=1S/C22H16F3N3O4S/c1-32-13-8-14-15(11-27-22(14)26-10-13)21(29)19-16(24)6-7-17(20(19)25)28-33(30,31)18-5-3-2-4-12(18)9-23/h2-8,10-11,28H,9H2,1H3,(H,26,27)
InChIKeyGNIMOHPDZWOHQD-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.35
Rot. Bonds7

About N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide

N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide (PubChem CID 121408768) has the molecular formula C22H16F3N3O4S and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide
PubChem CID121408768
Molecular FormulaC22H16F3N3O4S
Molecular Weight475.45 g/mol
Exact Mass475.08
IUPAC NameN-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide
SMILESCOc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4CF)c3F)c2c1
InChIInChI=1S/C22H16F3N3O4S/c1-32-13-8-14-15(11-27-22(14)26-10-13)21(29)19-16(24)6-7-17(20(19)25)28-33(30,31)18-5-3-2-4-12(18)9-23/h2-8,10-11,28H,9H2,1H3,(H,26,27)
InChIKeyGNIMOHPDZWOHQD-UHFFFAOYSA-N
XLogP4.35
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143384890
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 87693424
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
N-[3-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146302395
3-acetamido-N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyrrolidine-1-carboxamide
CID 58087110
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1H-1,2,4-triazole-5-sulfonamide
CID 66646515
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
3-(5-ethoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorobenzamide
CID 68669544
[2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143712146
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]methanesulfonamide
CID 66646690

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide (CID 121408768) is N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide is COc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4CF)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide?
The InChIKey is GNIMOHPDZWOHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4S/c1-32-13-8-14-15(11-27-22(14)26-10-13)21(29)19-16(24)6-7-17(20(19)25)28-33(30,31)18-5-3-2-4-12(18)9-23/h2-8,10-11,28H,9H2,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide has a molecular weight of 475.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121408768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).