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

C30H19F4N5O4S — CID 58368948

IUPACN-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCCC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21
InChIInChI=1S/C30H19F4N5O4S/c1-2-26(40)39-24-8-3-15(9-17(24)13-37-39)16-10-19-20(14-36-30(19)35-12-16)29(41)27-22(33)6-7-23(28(27)34)38-44(42,43)25-11-18(31)4-5-21(25)32/h3-14,38H,2H2,1H3,(H,35,36)
InChIKeyLXTFXTZYAHDVME-UHFFFAOYSA-N
MW621.57 g/mol
LogP6.22
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58368948) has the molecular formula C30H19F4N5O4S and a molecular weight of 621.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID58368948
Molecular FormulaC30H19F4N5O4S
Molecular Weight621.57 g/mol
Exact Mass621.11
IUPAC NameN-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCCC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21
InChIInChI=1S/C30H19F4N5O4S/c1-2-26(40)39-24-8-3-15(9-17(24)13-37-39)16-10-19-20(14-36-30(19)35-12-16)29(41)27-22(33)6-7-23(28(27)34)38-44(42,43)25-11-18(31)4-5-21(25)32/h3-14,38H,2H2,1H3,(H,35,36)
InChIKeyLXTFXTZYAHDVME-UHFFFAOYSA-N
XLogP6.22
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[2-[(4,4-difluorocyclohexanecarbonyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 169551977
2-amino-5-(3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylbenzamide
CID 135566433
2-[[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2,6-dimethylphenyl)-5-fluoroquinazolin-4-one
CID 145983808
2-[[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
CID 145983880
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 49778972
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 49779174
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 49779175
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,6-difluorobenzenesulfonamide
CID 49779176
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 49779177
N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 49779384
Propane-1-sulfonic acid{2,4-difluoro-3-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-phenyl}-amide
CID 49779453
N-[2,4-difluoro-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779526

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (CID 58368948) is N-[2,4-difluoro-3-[5-(1-propanoylindazol-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-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is CCC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is LXTFXTZYAHDVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F4N5O4S/c1-2-26(40)39-24-8-3-15(9-17(24)13-37-39)16-10-19-20(14-36-30(19)35-12-16)29(41)27-22(33)6-7-23(28(27)34)38-44(42,43)25-11-18(31)4-5-21(25)32/h3-14,38H,2H2,1H3,(H,35,36).
What are the key properties of N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 621.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1-propanoylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58368948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).