N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide

C22H21F2N7O3S2 — CID 168679255

About N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide

N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide (PubChem CID 168679255) has the molecular formula C22H21F2N7O3S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide
• PubChem CID: 168679255
• Molecular Formula: C22H21F2N7O3S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.11
• IUPAC Name: N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCC#Cc1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)nn(C)c12
• InChI: InChI=1S/C22H21F2N7O3S2/c1-12(2)19(32)26-8-4-5-13-9-14(36(33,34)30-22(11-25)6-7-22)10-15-16(29-31(3)17(13)15)20-27-28-21(35-20)18(23)24/h9-10,12,18,30H,6-8H2,1-3H3,(H,26,32)
• InChIKey: JIDVGTNZBUTELI-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 142.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide?

The IUPAC name of N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide (CID 168679255) is N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide is CC(C)C(=O)NCC#Cc1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)nn(C)c12.

What is the InChIKey of N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide?

The InChIKey is JIDVGTNZBUTELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S2/c1-12(2)19(32)26-8-4-5-13-9-14(36(33,34)30-22(11-25)6-7-22)10-15-16(29-31(3)17(13)15)20-27-28-21(35-20)18(23)24/h9-10,12,18,30H,6-8H2,1-3H3,(H,26,32).

What are the key properties of N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide?

N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide has a molecular weight of 533.59 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]prop-2-ynyl]-2-methylpropanamide is sourced from PubChem (CID 168679255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).