5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

C20H22ClF4N5O3S — CID 151253428

About 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (PubChem CID 151253428) has the molecular formula C20H22ClF4N5O3S and a molecular weight of 523.94 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
• PubChem CID: 151253428
• Molecular Formula: C20H22ClF4N5O3S
• Molecular Weight: 523.94 g/mol
• Exact Mass: 523.11
• IUPAC Name: 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
• SMILES: Cn1nc(C2CC3CC(NS(=O)(=O)C(F)(F)F)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
• InChI: InChI=1S/C20H22ClF4N5O3S/c1-30-18(26)16(19(31)27-12-2-3-15(22)14(21)8-12)17(28-30)11-4-9-6-13(7-10(9)5-11)29-34(32,33)20(23,24)25/h2-3,8-11,13,29H,4-7,26H2,1H3,(H,27,31)
• InChIKey: NSUYYYRJVPYGFE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.94
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (CID 151253428) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is Cn1nc(C2CC3CC(NS(=O)(=O)C(F)(F)F)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.

What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

The InChIKey is NSUYYYRJVPYGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF4N5O3S/c1-30-18(26)16(19(31)27-12-2-3-15(22)14(21)8-12)17(28-30)11-4-9-6-13(7-10(9)5-11)29-34(32,33)20(23,24)25/h2-3,8-11,13,29H,4-7,26H2,1H3,(H,27,31).

What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide has a molecular weight of 523.94 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 151253428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).