[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone

C26H21ClFN3O3S — CID 134522528

IUPAC[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESO=C(c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)N1CC2CC1CS(=O)(=O)C2
InChIInChI=1S/C26H21ClFN3O3S/c27-23-4-2-1-3-21(23)25-22-10-5-17(12-24(22)31(29-25)19-8-6-18(28)7-9-19)26(32)30-13-16-11-20(30)15-35(33,34)14-16/h1-10,12,16,20H,11,13-15H2
InChIKeyPYFKNDZBJPPSIX-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.74
Rot. Bonds3

About [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone

[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 134522528) has the molecular formula C26H21ClFN3O3S and a molecular weight of 509.99 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID134522528
Molecular FormulaC26H21ClFN3O3S
Molecular Weight509.99 g/mol
Exact Mass509.10
IUPAC Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESO=C(c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)N1CC2CC1CS(=O)(=O)C2
InChIInChI=1S/C26H21ClFN3O3S/c27-23-4-2-1-3-21(23)25-22-10-5-17(12-24(22)31(29-25)19-8-6-18(28)7-9-19)26(32)30-13-16-11-20(30)15-35(33,34)14-16/h1-10,12,16,20H,11,13-15H2
InChIKeyPYFKNDZBJPPSIX-UHFFFAOYSA-N
XLogP4.74
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 134522528) is [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone is O=C(c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)N1CC2CC1CS(=O)(=O)C2.
What is the InChIKey of [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is PYFKNDZBJPPSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O3S/c27-23-4-2-1-3-21(23)25-22-10-5-17(12-24(22)31(29-25)19-8-6-18(28)7-9-19)26(32)30-13-16-11-20(30)15-35(33,34)14-16/h1-10,12,16,20H,11,13-15H2.
What are the key properties of [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 509.99 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 134522528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).