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

C24H28F2N8O3S2 — CID 169044860

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 169044860) has the molecular formula C24H28F2N8O3S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide
• PubChem CID: 169044860
• Molecular Formula: C24H28F2N8O3S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.17
• IUPAC Name: N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide
• SMILES: CC(C)CC(=O)N1CCN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
• InChI: InChI=1S/C24H28F2N8O3S2/c1-14(2)10-18(35)34-8-6-33(7-9-34)17-12-15(39(36,37)31-24(13-27)4-5-24)11-16-19(30-32(3)20(16)17)22-28-29-23(38-22)21(25)26/h11-12,14,21,31H,4-10H2,1-3H3
• InChIKey: AIHOVVBVHMZEMK-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.06
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-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 169044860) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-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-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide is CC(C)CC(=O)N1CCN(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-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide?

The InChIKey is AIHOVVBVHMZEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O3S2/c1-14(2)10-18(35)34-8-6-33(7-9-34)17-12-15(39(36,37)31-24(13-27)4-5-24)11-16-19(30-32(3)20(16)17)22-28-29-23(38-22)21(25)26/h11-12,14,21,31H,4-10H2,1-3H3.

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 578.67 g/mol, XLogP of 3.06, 8 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-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 169044860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).