(2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid

C21H25F2N7O4S2 — CID 170172942

About (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid

(2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 170172942) has the molecular formula C21H25F2N7O4S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid
• PubChem CID: 170172942
• Molecular Formula: C21H25F2N7O4S2
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.14
• IUPAC Name: (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid
• SMILES: C[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)C[C@H](C)N1C(=O)O
• InChI: InChI=1S/C21H25F2N7O4S2/c1-11-9-28(10-12(2)29(11)20(31)32)15-6-13(36(33,34)27-21(3)4-5-21)7-16-14(15)8-24-30(16)19-26-25-18(35-19)17(22)23/h6-8,11-12,17,27H,4-5,9-10H2,1-3H3,(H,31,32)/t11-,12-/m0/s1
• InChIKey: TYFRRGWRGKJTTE-RYUDHWBXSA-N
• XLogP: 3.22
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?

The IUPAC name of (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 170172942) is (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?

The canonical SMILES for (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid is C[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)C[C@H](C)N1C(=O)O.

What is the InChIKey of (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?

The InChIKey is TYFRRGWRGKJTTE-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H25F2N7O4S2/c1-11-9-28(10-12(2)29(11)20(31)32)15-6-13(36(33,34)27-21(3)4-5-21)7-16-14(15)8-24-30(16)19-26-25-18(35-19)17(22)23/h6-8,11-12,17,27H,4-5,9-10H2,1-3H3,(H,31,32)/t11-,12-/m0/s1.

What are the key properties of (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid?

(2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 541.61 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170172942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).