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

C22H17F2N3O4S — CID 58087697

IUPACN-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C22H17F2N3O4S/c1-31-18-7-6-17(23)19(20(18)24)21(28)16-11-26-22-15(16)9-13(10-25-22)12-4-3-5-14(8-12)27-32(2,29)30/h3-11,27H,1-2H3,(H,25,26)
InChIKeyRQIGADVXUZSLMR-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.12
Rot. Bonds6

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

N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 58087697) has the molecular formula C22H17F2N3O4S and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
PubChem CID58087697
Molecular FormulaC22H17F2N3O4S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC NameN-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C22H17F2N3O4S/c1-31-18-7-6-17(23)19(20(18)24)21(28)16-11-26-22-15(16)9-13(10-25-22)12-4-3-5-14(8-12)27-32(2,29)30/h3-11,27H,1-2H3,(H,25,26)
InChIKeyRQIGADVXUZSLMR-UHFFFAOYSA-N
XLogP4.12
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58086333
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-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146302395
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
CID 58086573
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
CID 66646788
N-[3-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 118641841
methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
CID 134454192
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 58087697) is N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1F.
What is the InChIKey of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is RQIGADVXUZSLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4S/c1-31-18-7-6-17(23)19(20(18)24)21(28)16-11-26-22-15(16)9-13(10-25-22)12-4-3-5-14(8-12)27-32(2,29)30/h3-11,27H,1-2H3,(H,25,26).
What are the key properties of N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 457.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58087697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).