6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine

C29H31F3N6O2 — CID 171067651

About 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine

6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine (PubChem CID 171067651) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine.

Molecular Properties

• Compound Name: 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine
• PubChem CID: 171067651
• Molecular Formula: C29H31F3N6O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine
• SMILES: COc1cc(-c2cc(NCCOCCCCNCc3cc4cc(C(F)(F)F)ccc4[nH]3)c3cn[nH]c3c2)ccn1
• InChI: InChI=1S/C29H31F3N6O2/c1-39-28-16-19(6-8-35-28)20-14-26(24-18-36-38-27(24)15-20)34-9-11-40-10-3-2-7-33-17-23-13-21-12-22(29(30,31)32)4-5-25(21)37-23/h4-6,8,12-16,18,33-34,37H,2-3,7,9-11,17H2,1H3,(H,36,38)
• InChIKey: FNQKUVVOXHNMEW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 99.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine?

The IUPAC name of 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine (CID 171067651) is 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine.

What is the SMILES notation for 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine?

The canonical SMILES for 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine is COc1cc(-c2cc(NCCOCCCCNCc3cc4cc(C(F)(F)F)ccc4[nH]3)c3cn[nH]c3c2)ccn1.

What is the InChIKey of 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine?

The InChIKey is FNQKUVVOXHNMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-39-28-16-19(6-8-35-28)20-14-26(24-18-36-38-27(24)15-20)34-9-11-40-10-3-2-7-33-17-23-13-21-12-22(29(30,31)32)4-5-25(21)37-23/h4-6,8,12-16,18,33-34,37H,2-3,7,9-11,17H2,1H3,(H,36,38).

What are the key properties of 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine?

6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine has a molecular weight of 552.60 g/mol, XLogP of 6.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine is sourced from PubChem (CID 171067651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).