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

C25H28F2N8O3S2 — CID 168679231

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide (PubChem CID 168679231) has the molecular formula C25H28F2N8O3S2 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide
• PubChem CID: 168679231
• Molecular Formula: C25H28F2N8O3S2
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.17
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CC2CCC(C1)N2c1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)nn(C)c12
• InChI: InChI=1S/C25H28F2N8O3S2/c1-13(2)24(36)34-10-14-4-5-15(11-34)35(14)18-9-16(40(37,38)32-25(12-28)6-7-25)8-17-19(31-33(3)20(17)18)22-29-30-23(39-22)21(26)27/h8-9,13-15,21,32H,4-7,10-11H2,1-3H3
• InChIKey: VYDHGBBKQDEZHP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	3.20
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-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide (CID 168679231) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-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-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide is CC(C)C(=O)N1CC2CCC(C1)N2c1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)nn(C)c12.

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

The InChIKey is VYDHGBBKQDEZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O3S2/c1-13(2)24(36)34-10-14-4-5-15(11-34)35(14)18-9-16(40(37,38)32-25(12-28)6-7-25)8-17-19(31-33(3)20(17)18)22-29-30-23(39-22)21(26)27/h8-9,13-15,21,32H,4-7,10-11H2,1-3H3.

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide has a molecular weight of 590.68 g/mol, XLogP of 3.20, 7 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-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).