N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

C22H15F4N3O4S — CID 58086333

IUPACN-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(OC(F)F)c4F)c3c2)c1
InChIInChI=1S/C22H15F4N3O4S/c1-34(31,32)29-13-4-2-3-11(7-13)12-8-14-15(10-28-21(14)27-9-12)20(30)18-16(23)5-6-17(19(18)24)33-22(25)26/h2-10,22,29H,1H3,(H,27,28)
InChIKeyMXKZYMKMUPNYSI-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.71
Rot. Bonds7

About N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 58086333) has the molecular formula C22H15F4N3O4S and a molecular weight of 493.44 g/mol. Its IUPAC name is N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
PubChem CID58086333
Molecular FormulaC22H15F4N3O4S
Molecular Weight493.44 g/mol
Exact Mass493.07
IUPAC NameN-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(OC(F)F)c4F)c3c2)c1
InChIInChI=1S/C22H15F4N3O4S/c1-34(31,32)29-13-4-2-3-11(7-13)12-8-14-15(10-28-21(14)27-9-12)20(30)18-16(23)5-6-17(19(18)24)33-22(25)26/h2-10,22,29H,1H3,(H,27,28)
InChIKeyMXKZYMKMUPNYSI-UHFFFAOYSA-N
XLogP4.71
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087697
N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
CID 70808942
N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11189486
N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11339236
N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 118641841
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
CID 66646848
N-[3-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146302395
methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
CID 134454192
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
CID 66646788

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 58086333) is N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(OC(F)F)c4F)c3c2)c1.
What is the InChIKey of N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is MXKZYMKMUPNYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O4S/c1-34(31,32)29-13-4-2-3-11(7-13)12-8-14-15(10-28-21(14)27-9-12)20(30)18-16(23)5-6-17(19(18)24)33-22(25)26/h2-10,22,29H,1H3,(H,27,28).
What are the key properties of N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 493.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58086333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).