1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile

C23H26F2N8OS2 — CID 175622949

About 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile

1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile (PubChem CID 175622949) has the molecular formula C23H26F2N8OS2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile
• PubChem CID: 175622949
• Molecular Formula: C23H26F2N8OS2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile
• SMILES: CC(C)C(=O)N1CCN(c2cc(SNC3(C#N)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)CC1C
• InChI: InChI=1S/C23H26F2N8OS2/c1-13(2)21(34)32-7-6-31(11-14(32)3)17-8-15(36-30-23(12-26)4-5-23)9-18-16(17)10-27-33(18)22-29-28-20(35-22)19(24)25/h8-10,13-14,19,30H,4-7,11H2,1-3H3
• InChIKey: DQMNPTDLXMVAKO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 102.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile (CID 175622949) is 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile is CC(C)C(=O)N1CCN(c2cc(SNC3(C#N)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)CC1C.

What is the InChIKey of 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile?

The InChIKey is DQMNPTDLXMVAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8OS2/c1-13(2)21(34)32-7-6-31(11-14(32)3)17-8-15(36-30-23(12-26)4-5-23)9-18-16(17)10-27-33(18)22-29-28-20(35-22)19(24)25/h8-10,13-14,19,30H,4-7,11H2,1-3H3.

What are the key properties of 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile?

1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile has a molecular weight of 532.65 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175622949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).