N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine

C26H31F3N6O4S — CID 171067151

About N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine

N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine (PubChem CID 171067151) has the molecular formula C26H31F3N6O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
• PubChem CID: 171067151
• Molecular Formula: C26H31F3N6O4S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.21
• IUPAC Name: N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
• SMILES: COCCOc1cc(CNCCCCOCCNc2cc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H31F3N6O4S/c1-36-8-9-38-20-10-18(11-21(14-20)39-26(27,28)29)15-30-4-2-3-6-37-7-5-31-23-12-19(25-17-33-35-40-25)13-24-22(23)16-32-34-24/h10-14,16-17,30-31H,2-9,15H2,1H3,(H,32,34)
• InChIKey: RTMBWGGSXMWHLB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 115.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?

The IUPAC name of N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine (CID 171067151) is N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine.

What is the SMILES notation for N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?

The canonical SMILES for N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine is COCCOc1cc(CNCCCCOCCNc2cc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

What is the InChIKey of N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?

The InChIKey is RTMBWGGSXMWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4S/c1-36-8-9-38-20-10-18(11-21(14-20)39-26(27,28)29)15-30-4-2-3-6-37-7-5-31-23-12-19(25-17-33-35-40-25)13-24-22(23)16-32-34-24/h10-14,16-17,30-31H,2-9,15H2,1H3,(H,32,34).

What are the key properties of N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine?

N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine has a molecular weight of 580.63 g/mol, XLogP of 5.00, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine is sourced from PubChem (CID 171067151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).