3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide

C21H22F3N3O4S2 — CID 175471928

About 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide

3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 175471928) has the molecular formula C21H22F3N3O4S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide
• PubChem CID: 175471928
• Molecular Formula: C21H22F3N3O4S2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.10
• IUPAC Name: 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide
• SMILES: CC1(NC(=O)C2CCc3c(-c4cc(OC(F)F)ccc4F)nn(S(C)(=O)=O)c3C2)CC(=S)C1
• InChI: InChI=1S/C21H22F3N3O4S2/c1-21(9-13(32)10-21)25-19(28)11-3-5-14-17(7-11)27(33(2,29)30)26-18(14)15-8-12(31-20(23)24)4-6-16(15)22/h4,6,8,11,20H,3,5,7,9-10H2,1-2H3,(H,25,28)
• InChIKey: GIMHMNKGIHKGTD-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide?

The IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 175471928) is 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide.

What is the SMILES notation for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide?

The canonical SMILES for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC1(NC(=O)C2CCc3c(-c4cc(OC(F)F)ccc4F)nn(S(C)(=O)=O)c3C2)CC(=S)C1.

What is the InChIKey of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide?

The InChIKey is GIMHMNKGIHKGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S2/c1-21(9-13(32)10-21)25-19(28)11-3-5-14-17(7-11)27(33(2,29)30)26-18(14)15-8-12(31-20(23)24)4-6-16(15)22/h4,6,8,11,20H,3,5,7,9-10H2,1-2H3,(H,25,28).

What are the key properties of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide?

3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-methylsulfonyl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 175471928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).