N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide

C21H12F2N4O3S — CID 66647187

IUPACN-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3F)c2c1
InChIInChI=1S/C21H12F2N4O3S/c22-13-4-6-14(7-5-13)31(29,30)27-18-3-1-2-15(19(18)23)20(28)17-11-26-21-16(17)8-12(9-24)10-25-21/h1-8,10-11,27H,(H,25,26)
InChIKeyNZMNNDPTHVOFTP-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.74
Rot. Bonds5

About N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide

N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 66647187) has the molecular formula C21H12F2N4O3S and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide
PubChem CID66647187
Molecular FormulaC21H12F2N4O3S
Molecular Weight438.42 g/mol
Exact Mass438.06
IUPAC NameN-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3F)c2c1
InChIInChI=1S/C21H12F2N4O3S/c22-13-4-6-14(7-5-13)31(29,30)27-18-3-1-2-15(19(18)23)20(28)17-11-26-21-16(17)8-12(9-24)10-25-21/h1-8,10-11,27H,(H,25,26)
InChIKeyNZMNNDPTHVOFTP-UHFFFAOYSA-N
XLogP3.74
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]cyclohexanesulfonamide
CID 66646625
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]methanesulfonamide
CID 66646690
1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide
CID 44512105
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
CID 46913145
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]cyclopropanesulfonamide
CID 90117085
3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 90116764
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-pyridin-2-ylmethanesulfonamide
CID 66647006
3-(2,6-difluoro-3-pyrrolidin-1-ylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90116359
N-[2-fluoro-3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-phenylmethanesulfonamide
CID 146302460
N-[2-fluoro-3-[5-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90116656
3-(2,3-difluorobenzoyl)-1H-indole-5-carbonitrile
CID 107919907

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide (CID 66647187) is N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide is N#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3F)c2c1.
What is the InChIKey of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide?
The InChIKey is NZMNNDPTHVOFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4O3S/c22-13-4-6-14(7-5-13)31(29,30)27-18-3-1-2-15(19(18)23)20(28)17-11-26-21-16(17)8-12(9-24)10-25-21/h1-8,10-11,27H,(H,25,26).
What are the key properties of N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide?
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 438.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 66647187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).