N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide

C27H32F2N8O4S2 — CID 168679230

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide (PubChem CID 168679230) 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]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide
• PubChem CID: 168679230
• 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]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide
• SMILES: COCCn1nc2c(N3CC4CCC(C3)N4C(=O)C(C)C)cc(S(=O)(=O)NC3(C#N)CC3)cc2c1-c1nnc(C(F)F)s1
• InChI: InChI=1S/C27H32F2N8O4S2/c1-15(2)26(38)37-16-4-5-17(37)13-35(12-16)20-11-18(43(39,40)34-27(14-30)6-7-27)10-19-21(20)33-36(8-9-41-3)22(19)24-31-32-25(42-24)23(28)29/h10-11,15-17,23,34H,4-9,12-13H2,1-3H3
• InChIKey: NLUFTNUFMREXDV-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 146.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	3.31
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]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide (CID 168679230) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide is COCCn1nc2c(N3CC4CCC(C3)N4C(=O)C(C)C)cc(S(=O)(=O)NC3(C#N)CC3)cc2c1-c1nnc(C(F)F)s1.

What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide?

The InChIKey is NLUFTNUFMREXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O4S2/c1-15(2)26(38)37-16-4-5-17(37)13-35(12-16)20-11-18(43(39,40)34-27(14-30)6-7-27)10-19-21(20)33-36(8-9-41-3)22(19)24-31-32-25(42-24)23(28)29/h10-11,15-17,23,34H,4-9,12-13H2,1-3H3.

What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide?

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide has a molecular weight of 634.74 g/mol, XLogP of 3.31, 10 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]-2-(2-methoxyethyl)-7-[8-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).