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

C24H27F2N7O3S2 — CID 168679245

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide (PubChem CID 168679245) has the molecular formula C24H27F2N7O3S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide
• PubChem CID: 168679245
• Molecular Formula: C24H27F2N7O3S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide
• SMILES: CC(C)C(=O)N1CCC(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
• InChI: InChI=1S/C24H27F2N7O3S2/c1-13(2)23(34)33-8-4-14(5-9-33)16-10-15(38(35,36)31-24(12-27)6-7-24)11-17-18(30-32(3)19(16)17)21-28-29-22(37-21)20(25)26/h10-11,13-14,20,31H,4-9H2,1-3H3
• InChIKey: UOWGTNYHCLXMMA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide (CID 168679245) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-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-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide is CC(C)C(=O)N1CCC(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1.

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

The InChIKey is UOWGTNYHCLXMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O3S2/c1-13(2)23(34)33-8-4-14(5-9-33)16-10-15(38(35,36)31-24(12-27)6-7-24)11-17-18(30-32(3)19(16)17)21-28-29-22(37-21)20(25)26/h10-11,13-14,20,31H,4-9H2,1-3H3.

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide has a molecular weight of 563.66 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[1-(2-methylpropanoyl)piperidin-4-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).