N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide

C27H15F4N5O3S — CID 53261782

IUPACN-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(-c3ccc4[nH]ncc4c3)cc12
InChIInChI=1S/C27H15F4N5O3S/c28-16-2-3-19(29)23(9-16)40(38,39)36-22-6-4-20(30)24(25(22)31)26(37)18-12-33-27-17(18)8-14(10-32-27)13-1-5-21-15(7-13)11-34-35-21/h1-12,36H,(H,32,33)(H,34,35)
InChIKeyVZHBUILHIOKEFN-UHFFFAOYSA-N
MW565.51 g/mol
LogP5.69
Rot. Bonds6

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

N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53261782) has the molecular formula C27H15F4N5O3S and a molecular weight of 565.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53261782
Molecular FormulaC27H15F4N5O3S
Molecular Weight565.51 g/mol
Exact Mass565.08
IUPAC NameN-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(-c3ccc4[nH]ncc4c3)cc12
InChIInChI=1S/C27H15F4N5O3S/c28-16-2-3-19(29)23(9-16)40(38,39)36-22-6-4-20(30)24(25(22)31)26(37)18-12-33-27-17(18)8-14(10-32-27)13-1-5-21-15(7-13)11-34-35-21/h1-12,36H,(H,32,33)(H,34,35)
InChIKeyVZHBUILHIOKEFN-UHFFFAOYSA-N
XLogP5.69
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (CID 53261782) is N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(-c3ccc4[nH]ncc4c3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is VZHBUILHIOKEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F4N5O3S/c28-16-2-3-19(29)23(9-16)40(38,39)36-22-6-4-20(30)24(25(22)31)26(37)18-12-33-27-17(18)8-14(10-32-27)13-1-5-21-15(7-13)11-34-35-21/h1-12,36H,(H,32,33)(H,34,35).
What are the key properties of N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 565.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53261782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).