N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide

C22H23F2N7O3S2 — CID 168679179

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide (PubChem CID 168679179) has the molecular formula C22H23F2N7O3S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide
• PubChem CID: 168679179
• Molecular Formula: C22H23F2N7O3S2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.13
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide
• SMILES: Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCC4(CC3)COC4)c21
• InChI: InChI=1S/C22H23F2N7O3S2/c1-30-17-14(16(28-30)19-26-27-20(35-19)18(23)24)8-13(36(32,33)29-22(10-25)2-3-22)9-15(17)31-6-4-21(5-7-31)11-34-12-21/h8-9,18,29H,2-7,11-12H2,1H3
• InChIKey: NFQVPUYPNVJXAB-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide (CID 168679179) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(N3CCC4(CC3)COC4)c21.

What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide?

The InChIKey is NFQVPUYPNVJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O3S2/c1-30-17-14(16(28-30)19-26-27-20(35-19)18(23)24)8-13(36(32,33)29-22(10-25)2-3-22)9-15(17)31-6-4-21(5-7-31)11-34-12-21/h8-9,18,29H,2-7,11-12H2,1H3.

What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide?

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide has a molecular weight of 535.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(2-oxa-7-azaspiro[3.5]nonan-7-yl)indazole-5-sulfonamide is sourced from PubChem (CID 168679179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).