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

C26H30F3N5O4 — CID 171066756

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

N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine (PubChem CID 171066756) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
• PubChem CID: 171066756
• Molecular Formula: C26H30F3N5O4
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
• SMILES: COCc1cc(CNCCCCOCCNc2cc(-c3cnoc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H30F3N5O4/c1-35-16-19-8-18(9-22(10-19)38-26(27,28)29)13-30-4-2-3-6-36-7-5-31-24-11-20(21-14-33-37-17-21)12-25-23(24)15-32-34-25/h8-12,14-15,17,30-31H,2-7,13,16H2,1H3,(H,32,34)
• InChIKey: RQUMEEQSRNFZDM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine?

The IUPAC name of N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine (CID 171066756) is N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine.

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

The canonical SMILES for N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine is COCc1cc(CNCCCCOCCNc2cc(-c3cnoc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

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

The InChIKey is RQUMEEQSRNFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-35-16-19-8-18(9-22(10-19)38-26(27,28)29)13-30-4-2-3-6-36-7-5-31-24-11-20(21-14-33-37-17-21)12-25-23(24)15-32-34-25/h8-12,14-15,17,30-31H,2-7,13,16H2,1H3,(H,32,34).

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

N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine has a molecular weight of 533.55 g/mol, XLogP of 5.26, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine is sourced from PubChem (CID 171066756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).