N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide

C20H14F2N6O3S — CID 87693424

IUPACN-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
SMILES[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cnn(C)c4C)c3F)c2c1
InChIInChI=1S/C20H14F2N6O3S/c1-10-16(9-26-28(10)3)32(30,31)27-15-5-4-14(21)17(18(15)22)19(29)13-8-25-20-12(13)6-11(23-2)7-24-20/h4-9,27H,1,3H3,(H,24,25)
InChIKeyODUPHLWTHLOSMA-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.47
Rot. Bonds5

About N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide

N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide (PubChem CID 87693424) has the molecular formula C20H14F2N6O3S and a molecular weight of 456.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
PubChem CID87693424
Molecular FormulaC20H14F2N6O3S
Molecular Weight456.43 g/mol
Exact Mass456.08
IUPAC NameN-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
SMILES[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cnn(C)c4C)c3F)c2c1
InChIInChI=1S/C20H14F2N6O3S/c1-10-16(9-26-28(10)3)32(30,31)27-15-5-4-14(21)17(18(15)22)19(29)13-8-25-20-12(13)6-11(23-2)7-24-20/h4-9,27H,1,3H3,(H,24,25)
InChIKeyODUPHLWTHLOSMA-UHFFFAOYSA-N
XLogP3.47
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
CID 88580347
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-(fluoromethyl)benzenesulfonamide
CID 121408768
N-[2,4-difluoro-3-[5-(2-isocyanopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368855
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-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58368847
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]methanesulfonamide
CID 66646690
N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 53262165
N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087124
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 24997397

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide (CID 87693424) is N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide is [C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cnn(C)c4C)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is ODUPHLWTHLOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O3S/c1-10-16(9-26-28(10)3)32(30,31)27-15-5-4-14(21)17(18(15)22)19(29)13-8-25-20-12(13)6-11(23-2)7-24-20/h4-9,27H,1,3H3,(H,24,25).
What are the key properties of N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 456.43 g/mol, XLogP of 3.47, 5 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-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 87693424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).