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

C27H32F2N8O4S2 — CID 168679152

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide (PubChem CID 168679152) has the molecular formula C27H32F2N8O4S2 and a molecular weight of 634.74 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide
• PubChem CID: 168679152
• Molecular Formula: C27H32F2N8O4S2
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.20
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C4CCCCO4)c23)CC1
• InChI: InChI=1S/C27H32F2N8O4S2/c1-16(2)26(38)36-10-8-35(9-11-36)19-14-17(43(39,40)34-27(15-30)6-7-27)13-18-21(24-31-32-25(42-24)23(28)29)33-37(22(18)19)20-5-3-4-12-41-20/h13-14,16,20,23,34H,3-12H2,1-2H3
• InChIKey: RYECDWCNSHRDQW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 146.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	3.83
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-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide (CID 168679152) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide.

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

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C4CCCCO4)c23)CC1.

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

The InChIKey is RYECDWCNSHRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O4S2/c1-16(2)26(38)36-10-8-35(9-11-36)19-14-17(43(39,40)34-27(15-30)6-7-27)13-18-21(24-31-32-25(42-24)23(28)29)33-37(22(18)19)20-5-3-4-12-41-20/h13-14,16,20,23,34H,3-12H2,1-2H3.

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide has a molecular weight of 634.74 g/mol, XLogP of 3.83, 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-(2-methylpropanoyl)piperazin-1-yl]-1-(oxan-2-yl)indazole-5-sulfonamide is sourced from PubChem (CID 168679152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).