1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid

C22H21F2N3O5S — CID 167710544

IUPAC1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(N4CC(C(=O)O)C4)cc32)c1F
InChIInChI=1S/C22H21F2N3O5S/c1-2-7-33(31,32)26-18-6-4-16(23)19(20(18)24)21(28)14-3-5-17-15(14)8-13(9-25-17)27-10-12(11-27)22(29)30/h3-4,6,8-9,12,26H,2,5,7,10-11H2,1H3,(H,29,30)
InChIKeyXHISJHPFCNNUJI-UHFFFAOYSA-N
MW477.49 g/mol
LogP2.85
Rot. Bonds8

About 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid

1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid (PubChem CID 167710544) has the molecular formula C22H21F2N3O5S and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid
PubChem CID167710544
Molecular FormulaC22H21F2N3O5S
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Name1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(N4CC(C(=O)O)C4)cc32)c1F
InChIInChI=1S/C22H21F2N3O5S/c1-2-7-33(31,32)26-18-6-4-16(23)19(20(18)24)21(28)14-3-5-17-15(14)8-13(9-25-17)27-10-12(11-27)22(29)30/h3-4,6,8-9,12,26H,2,5,7,10-11H2,1H3,(H,29,30)
InChIKeyXHISJHPFCNNUJI-UHFFFAOYSA-N
XLogP2.85
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-[4-(difluoromethylsulfonyl)phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 167538696
3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid
CID 135147075
N-[2,6-difluoro-3-(3-pyridin-4-yl-7H-cyclopenta[b]pyridine-5-carbonyl)phenyl]propane-1-sulfonamide
CID 167624795
5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid
CID 135147170
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 159057803
N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 138971972
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
CID 58097460
N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 157296343
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid (CID 167710544) is 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(N4CC(C(=O)O)C4)cc32)c1F.
What is the InChIKey of 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid?
The InChIKey is XHISJHPFCNNUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O5S/c1-2-7-33(31,32)26-18-6-4-16(23)19(20(18)24)21(28)14-3-5-17-15(14)8-13(9-25-17)27-10-12(11-27)22(29)30/h3-4,6,8-9,12,26H,2,5,7,10-11H2,1H3,(H,29,30).
What are the key properties of 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid?
1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid has a molecular weight of 477.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 167710544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).