N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine

C24H27F3N6O4S — CID 171066909

About N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine

N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine (PubChem CID 171066909) has the molecular formula C24H27F3N6O4S and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine.

Molecular Properties

• Compound Name: N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine
• PubChem CID: 171066909
• Molecular Formula: C24H27F3N6O4S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine
• SMILES: COCc1cc(CNCCCCOCCOc2nc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H27F3N6O4S/c1-34-15-17-8-16(9-18(10-17)37-24(25,26)27)12-28-4-2-3-5-35-6-7-36-23-19-13-29-32-20(19)11-21(31-23)22-14-30-33-38-22/h8-11,13-14,28H,2-7,12,15H2,1H3,(H,29,32)
• InChIKey: QIDYXXLNWZOXQH-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
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-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine?

The IUPAC name of N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine (CID 171066909) is N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine.

What is the SMILES notation for N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine?

The canonical SMILES for N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine is COCc1cc(CNCCCCOCCOc2nc(-c3cnns3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

What is the InChIKey of N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine?

The InChIKey is QIDYXXLNWZOXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4S/c1-34-15-17-8-16(9-18(10-17)37-24(25,26)27)12-28-4-2-3-5-35-6-7-36-23-19-13-29-32-20(19)11-21(31-23)22-14-30-33-38-22/h8-11,13-14,28H,2-7,12,15H2,1H3,(H,29,32).

What are the key properties of N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine?

N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine has a molecular weight of 552.58 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]oxy]ethoxy]butan-1-amine is sourced from PubChem (CID 171066909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).