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

C24H28F2N8O3S2 — CID 169045139

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (PubChem CID 169045139) has the molecular formula C24H28F2N8O3S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
• PubChem CID: 169045139
• Molecular Formula: C24H28F2N8O3S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.17
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
• SMILES: [C-]#[N+]C1(NS(=O)(=O)c2cc(N3CCN(C(=O)C(C)C)[C@H](C)C3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
• InChI: InChI=1S/C24H28F2N8O3S2/c1-13(2)23(35)34-9-8-33(12-14(34)3)17-11-15(39(36,37)31-24(27-4)6-7-24)10-16-18(30-32(5)19(16)17)21-28-29-22(38-21)20(25)26/h10-11,13-14,20,31H,6-9,12H2,1-3,5H3/t14-/m1/s1
• InChIKey: MMIDABMFIFBGNO-CQSZACIVSA-N
• XLogP: 3.41
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide (CID 169045139) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide.

What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide?

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(N3CCN(C(=O)C(C)C)[C@H](C)C3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1.

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

The InChIKey is MMIDABMFIFBGNO-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F2N8O3S2/c1-13(2)23(35)34-9-8-33(12-14(34)3)17-11-15(39(36,37)31-24(27-4)6-7-24)10-16-18(30-32(5)19(16)17)21-28-29-22(38-21)20(25)26/h10-11,13-14,20,31H,6-9,12H2,1-3,5H3/t14-/m1/s1.

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide has a molecular weight of 578.67 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide is sourced from PubChem (CID 169045139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).