6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C32H32F3N7O4 — CID 154825709

IUPAC6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOc4cccc5c4CN(C4CNNC(=O)C4C(F)(F)F)C5)c3)CC2)nc1
InChIInChI=1S/C32H32F3N7O4/c33-32(34,35)29-26(18-38-39-30(29)43)42-19-23-4-2-6-27(25(23)20-42)46-14-13-45-24-5-1-3-22(15-24)31(44)41-11-9-40(10-12-41)28-8-7-21(16-36)17-37-28/h1-8,15,17,26,29,38H,9-14,18-20H2,(H,39,43)
InChIKeyDKRHIINZMHDSMO-UHFFFAOYSA-N
MW635.65 g/mol
LogP2.87
Rot. Bonds8

About 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825709) has the molecular formula C32H32F3N7O4 and a molecular weight of 635.65 g/mol. Its IUPAC name is 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825709
Molecular FormulaC32H32F3N7O4
Molecular Weight635.65 g/mol
Exact Mass635.25
IUPAC Name6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOc4cccc5c4CN(C4CNNC(=O)C4C(F)(F)F)C5)c3)CC2)nc1
InChIInChI=1S/C32H32F3N7O4/c33-32(34,35)29-26(18-38-39-30(29)43)42-19-23-4-2-6-27(25(23)20-42)46-14-13-45-24-5-1-3-22(15-24)31(44)41-11-9-40(10-12-41)28-8-7-21(16-36)17-37-28/h1-8,15,17,26,29,38H,9-14,18-20H2,(H,39,43)
InChIKeyDKRHIINZMHDSMO-UHFFFAOYSA-N
XLogP2.87
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.65
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

3-[3-oxo-7-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334013
3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 156016966
US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 29
CID 154825697
US10550105, Example 30B
CID 154825699
US10550105, Example 32
CID 154825701
US10550105, Example 35A
CID 154825704
US10550105, Example 36A
CID 154825705
US10550105, Example 40
CID 154825710
US10550105, Example 41
CID 154825711

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825709) is 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOc4cccc5c4CN(C4CNNC(=O)C4C(F)(F)F)C5)c3)CC2)nc1.
What is the InChIKey of 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DKRHIINZMHDSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O4/c33-32(34,35)29-26(18-38-39-30(29)43)42-19-23-4-2-6-27(25(23)20-42)46-14-13-45-24-5-1-3-22(15-24)31(44)41-11-9-40(10-12-41)28-8-7-21(16-36)17-37-28/h1-8,15,17,26,29,38H,9-14,18-20H2,(H,39,43).
What are the key properties of 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 635.65 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-[[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).