(1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone

C22H20F2N4O5S — CID 176664760

IUPAC(1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CC(F)(F)C2)c1)c1nn(C2CCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C22H20F2N4O5S/c23-22(24)12-26(13-22)34(32,33)17-7-3-4-14(10-17)21(29)20-18-9-8-16(28(30)31)11-19(18)27(25-20)15-5-1-2-6-15/h3-4,7-11,15H,1-2,5-6,12-13H2
InChIKeyPTGHGWSXDCYRFX-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.93
Rot. Bonds6

About (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone

(1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone (PubChem CID 176664760) has the molecular formula C22H20F2N4O5S and a molecular weight of 490.49 g/mol. Its IUPAC name is (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name(1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone
PubChem CID176664760
Molecular FormulaC22H20F2N4O5S
Molecular Weight490.49 g/mol
Exact Mass490.11
IUPAC Name(1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CC(F)(F)C2)c1)c1nn(C2CCCC2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C22H20F2N4O5S/c23-22(24)12-26(13-22)34(32,33)17-7-3-4-14(10-17)21(29)20-18-9-8-16(28(30)31)11-19(18)27(25-20)15-5-1-2-6-15/h3-4,7-11,15H,1-2,5-6,12-13H2
InChIKeyPTGHGWSXDCYRFX-UHFFFAOYSA-N
XLogP3.93
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-Benzyl-6-nitroindazol-3-yl)-2,2,2-trifluoroethanone
CID 140120664
N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
CID 176664690
[5-(1-Cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorophenyl] thiohypochlorite
CID 176664691
5-(1-Cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride
CID 176664703
N-tert-butyl-3-[3-[3-[3-(tert-butylsulfamoyl)-4-fluorobenzoyl]-6-nitroindazol-1-yl]cyclohexyl]-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-4-fluorobenzenesulfonamide
CID 176664730
N-tert-butyl-5-[1-cyclohexyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664735
N-[1-cyclopentyl-3-[3-(3,3-difluoroazetidin-1-yl)sulfonylbenzoyl]indazol-6-yl]methanesulfonamide
CID 176664739
(1-Cyclopentyl-6-nitroindazol-3-yl)-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]methanone
CID 176664749
5-(6-amino-1-cyclohexylindazole-3-carbonyl)-N-tert-butyl-2-fluorobenzenesulfonamide
CID 176664750
N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664757
N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664761
N-tert-butyl-5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide
CID 176664768

Frequently Asked Questions

What is the IUPAC name of (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone (CID 176664760) is (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone is O=C(c1cccc(S(=O)(=O)N2CC(F)(F)C2)c1)c1nn(C2CCCC2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is PTGHGWSXDCYRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5S/c23-22(24)12-26(13-22)34(32,33)17-7-3-4-14(10-17)21(29)20-18-9-8-16(28(30)31)11-19(18)27(25-20)15-5-1-2-6-15/h3-4,7-11,15H,1-2,5-6,12-13H2.
What are the key properties of (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone?
(1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 490.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 176664760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).