N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide

C38H42F3N7O5 — CID 167147780

About N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide

N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide (PubChem CID 167147780) has the molecular formula C38H42F3N7O5 and a molecular weight of 733.79 g/mol. Its IUPAC name is N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide
• PubChem CID: 167147780
• Molecular Formula: C38H42F3N7O5
• Molecular Weight: 733.79 g/mol
• Exact Mass: 733.32
• IUPAC Name: N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide
• SMILES: CNC(=O)C(CCC=O)N1Cc2cc(C#CCOCCCCOc3ccc(C4CCN(C5=Nn6c(nnc6C(F)(F)F)CC5)CC4)cc3)ccc2C1=O
• InChI: InChI=1S/C38H42F3N7O5/c1-42-35(50)32(7-4-20-49)47-25-29-24-26(8-13-31(29)36(47)51)6-5-22-52-21-2-3-23-53-30-11-9-27(10-12-30)28-16-18-46(19-17-28)34-15-14-33-43-44-37(38(39,40)41)48(33)45-34/h8-13,20,24,28,32H,2-4,7,14-19,21-23,25H2,1H3,(H,42,50)
• InChIKey: JHNRWORSYNOVNT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 131.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.79
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide?

The IUPAC name of N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide (CID 167147780) is N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide.

What is the SMILES notation for N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide?

The canonical SMILES for N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide is CNC(=O)C(CCC=O)N1Cc2cc(C#CCOCCCCOc3ccc(C4CCN(C5=Nn6c(nnc6C(F)(F)F)CC5)CC4)cc3)ccc2C1=O.

What is the InChIKey of N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide?

The InChIKey is JHNRWORSYNOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N7O5/c1-42-35(50)32(7-4-20-49)47-25-29-24-26(8-13-31(29)36(47)51)6-5-22-52-21-2-3-23-53-30-11-9-27(10-12-30)28-16-18-46(19-17-28)34-15-14-33-43-44-37(38(39,40)41)48(33)45-34/h8-13,20,24,28,32H,2-4,7,14-19,21-23,25H2,1H3,(H,42,50).

What are the key properties of N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide?

N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide has a molecular weight of 733.79 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-oxo-2-[3-oxo-6-[3-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]prop-1-ynyl]-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 167147780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).