2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid

C29H34F6N6O2S — CID 171925589

About 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid

2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 171925589) has the molecular formula C29H34F6N6O2S and a molecular weight of 644.69 g/mol. Its IUPAC name is 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 171925589
• Molecular Formula: C29H34F6N6O2S
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.24
• IUPAC Name: 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCNC(CNc1nnc(-c2ccc3n[nH]c(C)c3c2)s1)Cc1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33F3N6S.C2HF3O2/c1-3-4-5-6-7-13-31-22(15-19-9-8-10-21(14-19)27(28,29)30)17-32-26-36-35-25(37-26)20-11-12-24-23(16-20)18(2)33-34-24;3-2(4,5)1(6)7/h8-12,14,16,22,31H,3-7,13,15,17H2,1-2H3,(H,32,36)(H,33,34);(H,6,7)
• InChIKey: PUODQKDWQMBQRE-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 171925589) is 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid is CCCCCCCNC(CNc1nnc(-c2ccc3n[nH]c(C)c3c2)s1)Cc1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is PUODQKDWQMBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6S.C2HF3O2/c1-3-4-5-6-7-13-31-22(15-19-9-8-10-21(14-19)27(28,29)30)17-32-26-36-35-25(37-26)20-11-12-24-23(16-20)18(2)33-34-24;3-2(4,5)1(6)7/h8-12,14,16,22,31H,3-7,13,15,17H2,1-2H3,(H,32,36)(H,33,34);(H,6,7).

What are the key properties of 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?

2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 644.69 g/mol, XLogP of 7.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).