N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide

C21H25F2N9O4S3 — CID 175680958

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide (PubChem CID 175680958) has the molecular formula C21H25F2N9O4S3 and a molecular weight of 601.69 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide
• PubChem CID: 175680958
• Molecular Formula: C21H25F2N9O4S3
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.12
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide
• SMILES: CN(C)S(=O)(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
• InChI: InChI=1S/C21H25F2N9O4S3/c1-29(2)39(35,36)32-8-6-31(7-9-32)15-11-13(38(33,34)28-21(12-24)4-5-21)10-14-16(27-30(3)17(14)15)19-25-26-20(37-19)18(22)23/h10-11,18,28H,4-9H2,1-3H3
• InChIKey: BTUQEHJXQZTEMX-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 157.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide (CID 175680958) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide is CN(C)S(=O)(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide?

The InChIKey is BTUQEHJXQZTEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N9O4S3/c1-29(2)39(35,36)32-8-6-31(7-9-32)15-11-13(38(33,34)28-21(12-24)4-5-21)10-14-16(27-30(3)17(14)15)19-25-26-20(37-19)18(22)23/h10-11,18,28H,4-9H2,1-3H3.

What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide?

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide has a molecular weight of 601.69 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 175680958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).