7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

C22H21F2N7O2S2 — CID 168679210

About 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (PubChem CID 168679210) has the molecular formula C22H21F2N7O2S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.

Molecular Properties

• Compound Name: 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
• PubChem CID: 168679210
• Molecular Formula: C22H21F2N7O2S2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.12
• IUPAC Name: 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
• SMILES: Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(C3=CC4CCC(C3)N4)c21
• InChI: InChI=1S/C22H21F2N7O2S2/c1-31-18-15(11-6-12-2-3-13(7-11)26-12)8-14(35(32,33)30-22(10-25)4-5-22)9-16(18)17(29-31)20-27-28-21(34-20)19(23)24/h6,8-9,12-13,19,26,30H,2-5,7H2,1H3
• InChIKey: QHTFNFVVSMYLMB-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?

The IUPAC name of 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (CID 168679210) is 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.

What is the SMILES notation for 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?

The canonical SMILES for 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(C3=CC4CCC(C3)N4)c21.

What is the InChIKey of 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?

The InChIKey is QHTFNFVVSMYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2S2/c1-31-18-15(11-6-12-2-3-13(7-11)26-12)8-14(35(32,33)30-22(10-25)4-5-22)9-16(18)17(29-31)20-27-28-21(34-20)19(23)24/h6,8-9,12-13,19,26,30H,2-5,7H2,1H3.

What are the key properties of 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?

7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide has a molecular weight of 517.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 168679210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).