7-[8-[(2S)-2-aminopropanoyl]-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

C25H26F2N8O3S2 — CID 168679211

About 7-[8-[(2S)-2-aminopropanoyl]-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-[(2S)-2-aminopropanoyl]-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 168679211) has the molecular formula C25H26F2N8O3S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 7-[8-[(2S)-2-aminopropanoyl]-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-[(2S)-2-aminopropanoyl]-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: 168679211
• Molecular Formula: C25H26F2N8O3S2
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.15
• IUPAC Name: 7-[8-[(2S)-2-aminopropanoyl]-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: C[C@H](N)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CC2
• InChI: InChI=1S/C25H26F2N8O3S2/c1-12(29)24(36)35-14-3-4-15(35)8-13(7-14)17-9-16(40(37,38)33-25(11-28)5-6-25)10-18-19(32-34(2)20(17)18)22-30-31-23(39-22)21(26)27/h7,9-10,12,14-15,21,33H,3-6,8,29H2,1-2H3/t12-,14?,15?/m0/s1
• InChIKey: XJNYAHVGGZHJCV-GRTSSRMGSA-N
• XLogP: 2.86
• TPSA: 159.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[8-[(2S)-2-aminopropanoyl]-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-[(2S)-2-aminopropanoyl]-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 168679211) is 7-[8-[(2S)-2-aminopropanoyl]-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-[(2S)-2-aminopropanoyl]-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-[(2S)-2-aminopropanoyl]-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 C[C@H](N)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CC2.

What is the InChIKey of 7-[8-[(2S)-2-aminopropanoyl]-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 XJNYAHVGGZHJCV-GRTSSRMGSA-N. The full InChI is InChI=1S/C25H26F2N8O3S2/c1-12(29)24(36)35-14-3-4-15(35)8-13(7-14)17-9-16(40(37,38)33-25(11-28)5-6-25)10-18-19(32-34(2)20(17)18)22-30-31-23(39-22)21(26)27/h7,9-10,12,14-15,21,33H,3-6,8,29H2,1-2H3/t12-,14?,15?/m0/s1.

What are the key properties of 7-[8-[(2S)-2-aminopropanoyl]-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-[(2S)-2-aminopropanoyl]-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 588.67 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-[(2S)-2-aminopropanoyl]-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 168679211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).