N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide

C19H18F3N3O3S — CID 58251988

IUPACN-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1c[nH]c2ncc(CC(=O)c3c(F)ccc(NS(=O)(=O)CCCF)c3F)cc12
InChIInChI=1S/C19H18F3N3O3S/c1-11-9-23-19-13(11)7-12(10-24-19)8-16(26)17-14(21)3-4-15(18(17)22)25-29(27,28)6-2-5-20/h3-4,7,9-10,25H,2,5-6,8H2,1H3,(H,23,24)
InChIKeyFXJSCSJTONIBRC-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.68
Rot. Bonds8

About N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide

N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 58251988) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide
PubChem CID58251988
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC NameN-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1c[nH]c2ncc(CC(=O)c3c(F)ccc(NS(=O)(=O)CCCF)c3F)cc12
InChIInChI=1S/C19H18F3N3O3S/c1-11-9-23-19-13(11)7-12(10-24-19)8-16(26)17-14(21)3-4-15(18(17)22)25-29(27,28)6-2-5-20/h3-4,7,9-10,25H,2,5-6,8H2,1H3,(H,23,24)
InChIKeyFXJSCSJTONIBRC-UHFFFAOYSA-N
XLogP3.68
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58252023
N-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58252021
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58227721
N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227744
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
CID 58097460
N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227767
N-[3-[2-(2,3-dibromo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]-3-fluoropropane-1-sulfonamide;N-[2,4-difluoro-3-[2-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]phenyl]propane-1-sulfonamide;N-[3-[2-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide;N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide;N-[2,5-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide;N-[3-[2-(2,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]-3-fluoropropane-1-sulfonamide;N-[3-[2-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 161379146
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
CID 129047871
N-[2,4-difluoro-3-[2-(2-propan-2-yl-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58095331
N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118100708

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide (CID 58251988) is N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide is Cc1c[nH]c2ncc(CC(=O)c3c(F)ccc(NS(=O)(=O)CCCF)c3F)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is FXJSCSJTONIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-11-9-23-19-13(11)7-12(10-24-19)8-16(26)17-14(21)3-4-15(18(17)22)25-29(27,28)6-2-5-20/h3-4,7,9-10,25H,2,5-6,8H2,1H3,(H,23,24).
What are the key properties of N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide?
N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 425.43 g/mol, XLogP of 3.68, 8 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-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 58251988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).