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

C20H15FN6O3S — CID 87693432

IUPACN-[2-fluoro-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)c3cccc(NS(=O)(=O)c4cnn(C)c4C)c3F)c2c1
InChIInChI=1S/C20H15FN6O3S/c1-11-17(10-25-27(11)3)31(29,30)26-16-6-4-5-13(18(16)21)19(28)15-9-24-20-14(15)7-12(22-2)8-23-20/h4-10,26H,1,3H3,(H,23,24)
InChIKeyCFLWGIJABQXNEZ-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.33
Rot. Bonds5

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

N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide (PubChem CID 87693432) has the molecular formula C20H15FN6O3S and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
PubChem CID87693432
Molecular FormulaC20H15FN6O3S
Molecular Weight438.44 g/mol
Exact Mass438.09
IUPAC NameN-[2-fluoro-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)c3cccc(NS(=O)(=O)c4cnn(C)c4C)c3F)c2c1
InChIInChI=1S/C20H15FN6O3S/c1-11-17(10-25-27(11)3)31(29,30)26-16-6-4-5-13(18(16)21)19(28)15-9-24-20-14(15)7-12(22-2)8-23-20/h4-10,26H,1,3H3,(H,23,24)
InChIKeyCFLWGIJABQXNEZ-UHFFFAOYSA-N
XLogP3.33
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide (CID 87693432) is N-[2-fluoro-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-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-fluoro-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)c3cccc(NS(=O)(=O)c4cnn(C)c4C)c3F)c2c1.
What is the InChIKey of N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is CFLWGIJABQXNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O3S/c1-11-17(10-25-27(11)3)31(29,30)26-16-6-4-5-13(18(16)21)19(28)15-9-24-20-14(15)7-12(22-2)8-23-20/h4-10,26H,1,3H3,(H,23,24).
What are the key properties of N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide?
N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 438.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 87693432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).