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

C21H18F2N4O3S — CID 88580347

IUPACN-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
SMILES[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)C4CCCCC4)c3F)c2c1
InChIInChI=1S/C21H18F2N4O3S/c1-24-12-9-14-15(11-26-21(14)25-10-12)20(28)18-16(22)7-8-17(19(18)23)27-31(29,30)13-5-3-2-4-6-13/h7-11,13,27H,2-6H2,(H,25,26)
InChIKeyVQEURSICBAAOIL-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.70
Rot. Bonds5

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

N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide (PubChem CID 88580347) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
PubChem CID88580347
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC NameN-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
SMILES[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)C4CCCCC4)c3F)c2c1
InChIInChI=1S/C21H18F2N4O3S/c1-24-12-9-14-15(11-26-21(14)25-10-12)20(28)18-16(22)7-8-17(19(18)23)27-31(29,30)13-5-3-2-4-6-13/h7-11,13,27H,2-6H2,(H,25,26)
InChIKeyVQEURSICBAAOIL-UHFFFAOYSA-N
XLogP4.70
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
CID 66646788
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]cyclopropanesulfonamide
CID 90117085
N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide
CID 166900329
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 87693424
(3R)-N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
CID 167398924
(3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
CID 153486037
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]cyclohexanesulfonamide
CID 66646625
N-[2,4-difluoro-3-[5-(2-isocyanopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368855
3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 123646981
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-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide (CID 88580347) is N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide is [C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)C4CCCCC4)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide?
The InChIKey is VQEURSICBAAOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-24-12-9-14-15(11-26-21(14)25-10-12)20(28)18-16(22)7-8-17(19(18)23)27-31(29,30)13-5-3-2-4-6-13/h7-11,13,27H,2-6H2,(H,25,26).
What are the key properties of N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide?
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide has a molecular weight of 444.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]cyclohexanesulfonamide is sourced from PubChem (CID 88580347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).