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

C24H26F2N6O4S3 — CID 176620618

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide (PubChem CID 176620618) has the molecular formula C24H26F2N6O4S3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide
• PubChem CID: 176620618
• Molecular Formula: C24H26F2N6O4S3
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.11
• IUPAC Name: 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide
• SMILES: [C-]#[N+]C1(NS(=O)(=O)c2cc(C3=CCC(S(=O)(=O)C(C)C)CC3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
• InChI: InChI=1S/C24H26F2N6O4S3/c1-13(2)38(33,34)15-7-5-14(6-8-15)17-11-16(39(35,36)31-24(27-3)9-10-24)12-18-19(30-32(4)20(17)18)22-28-29-23(37-22)21(25)26/h5,11-13,15,21,31H,6-10H2,1-2,4H3
• InChIKey: UJJYPPVTMFZCKL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 128.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	4.48
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-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide?

The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide (CID 176620618) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-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-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide?

The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(C3=CCC(S(=O)(=O)C(C)C)CC3)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-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide?

The InChIKey is UJJYPPVTMFZCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4S3/c1-13(2)38(33,34)15-7-5-14(6-8-15)17-11-16(39(35,36)31-24(27-3)9-10-24)12-18-19(30-32(4)20(17)18)22-28-29-23(37-22)21(25)26/h5,11-13,15,21,31H,6-10H2,1-2,4H3.

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methyl-7-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide has a molecular weight of 596.71 g/mol, XLogP of 4.48, 8 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-(4-propan-2-ylsulfonylcyclohexen-1-yl)indazole-5-sulfonamide is sourced from PubChem (CID 176620618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).