3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide

C23H29F2N7O3S2 — CID 168679140

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 168679140) has the molecular formula C23H29F2N7O3S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
• PubChem CID: 168679140
• Molecular Formula: C23H29F2N7O3S2
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.17
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
• InChI: InChI=1S/C23H29F2N7O3S2/c1-13(2)22(33)32-9-7-31(8-10-32)16-12-14(37(34,35)29-23(3)5-6-23)11-15-17(28-30(4)18(15)16)20-26-27-21(36-20)19(24)25/h11-13,19,29H,5-10H2,1-4H3
• InChIKey: UDSTZGICXYHROM-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 168679140) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1.

What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?

The InChIKey is UDSTZGICXYHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O3S2/c1-13(2)22(33)32-9-7-31(8-10-32)16-12-14(37(34,35)29-23(3)5-6-23)11-15-17(28-30(4)18(15)16)20-26-27-21(36-20)19(24)25/h11-13,19,29H,5-10H2,1-4H3.

What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 553.66 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-N-(1-methylcyclopropyl)-7-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).