N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

C23H25F2N3O3S — CID 58252023

IUPACN-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]cc(C4CCCC4)c3c2)c1F
InChIInChI=1S/C23H25F2N3O3S/c1-2-9-32(30,31)28-19-8-7-18(24)21(22(19)25)20(29)11-14-10-16-17(15-5-3-4-6-15)13-27-23(16)26-12-14/h7-8,10,12-13,15,28H,2-6,9,11H2,1H3,(H,26,27)
InChIKeyQBSBHYBWXRXLEO-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.08
Rot. Bonds8

About N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58252023) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58252023
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC NameN-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]cc(C4CCCC4)c3c2)c1F
InChIInChI=1S/C23H25F2N3O3S/c1-2-9-32(30,31)28-19-8-7-18(24)21(22(19)25)20(29)11-14-10-16-17(15-5-3-4-6-15)13-27-23(16)26-12-14/h7-8,10,12-13,15,28H,2-6,9,11H2,1H3,(H,26,27)
InChIKeyQBSBHYBWXRXLEO-UHFFFAOYSA-N
XLogP5.08
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide
CID 58251988
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-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58252021
N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227744
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-[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-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 138971972
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-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197
N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251991

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58252023) is N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]cc(C4CCCC4)c3c2)c1F.
What is the InChIKey of N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is QBSBHYBWXRXLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-2-9-32(30,31)28-19-8-7-18(24)21(22(19)25)20(29)11-14-10-16-17(15-5-3-4-6-15)13-27-23(16)26-12-14/h7-8,10,12-13,15,28H,2-6,9,11H2,1H3,(H,26,27).
What are the key properties of N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 461.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58252023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).