4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole

C21H23F2N3O2S — CID 175934567

IUPAC4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole
SMILESCc1c(-c2ccc(N3CCC(S(C)(=O)=O)CC3)cc2)cc(C(F)F)c2cn[nH]c12
InChIInChI=1S/C21H23F2N3O2S/c1-13-17(11-18(21(22)23)19-12-24-25-20(13)19)14-3-5-15(6-4-14)26-9-7-16(8-10-26)29(2,27)28/h3-6,11-12,16,21H,7-10H2,1-2H3,(H,24,25)
InChIKeyBSCFYZHVCUALCE-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.49
Rot. Bonds4

About 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole

4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole (PubChem CID 175934567) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole.

Molecular Properties

Compound Name4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole
PubChem CID175934567
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole
SMILESCc1c(-c2ccc(N3CCC(S(C)(=O)=O)CC3)cc2)cc(C(F)F)c2cn[nH]c12
InChIInChI=1S/C21H23F2N3O2S/c1-13-17(11-18(21(22)23)19-12-24-25-20(13)19)14-3-5-15(6-4-14)26-9-7-16(8-10-26)29(2,27)28/h3-6,11-12,16,21H,7-10H2,1-2H3,(H,24,25)
InChIKeyBSCFYZHVCUALCE-UHFFFAOYSA-N
XLogP4.49
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole?
The IUPAC name of 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole (CID 175934567) is 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole.
What is the SMILES notation for 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole?
The canonical SMILES for 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole is Cc1c(-c2ccc(N3CCC(S(C)(=O)=O)CC3)cc2)cc(C(F)F)c2cn[nH]c12.
What is the InChIKey of 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole?
The InChIKey is BSCFYZHVCUALCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-13-17(11-18(21(22)23)19-12-24-25-20(13)19)14-3-5-15(6-4-14)26-9-7-16(8-10-26)29(2,27)28/h3-6,11-12,16,21H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole?
4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole has a molecular weight of 419.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-7-methyl-6-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-indazole is sourced from PubChem (CID 175934567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).