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

C25H28F3N7O3 — CID 154825697

IUPAC6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCN(CCOc1cccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1)C1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C25H28F3N7O3/c1-33(20-16-31-32-23(36)22(20)25(26,27)28)11-12-38-19-4-2-3-18(13-19)24(37)35-9-7-34(8-10-35)21-6-5-17(14-29)15-30-21/h2-6,13,15,20,22,31H,7-12,16H2,1H3,(H,32,36)
InChIKeyJBPCLNWVELXPKN-UHFFFAOYSA-N
MW531.54 g/mol
LogP1.41
Rot. Bonds7

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

6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825697) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825697
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCN(CCOc1cccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1)C1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C25H28F3N7O3/c1-33(20-16-31-32-23(36)22(20)25(26,27)28)11-12-38-19-4-2-3-18(13-19)24(37)35-9-7-34(8-10-35)21-6-5-17(14-29)15-30-21/h2-6,13,15,20,22,31H,7-12,16H2,1H3,(H,32,36)
InChIKeyJBPCLNWVELXPKN-UHFFFAOYSA-N
XLogP1.41
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
N-(2-(4-(3-cyanopyridin-2-yl)piperazin-1-yl)ethyl)-3-methoxybenzamide
CID 49788869
3-methoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4877073
4-fluoro-3-methoxy-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]benzamide
CID 86297479
US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 30B
CID 154825699
US10550105, Example 32
CID 154825701
US10550105, Example 33
CID 154825702
US10550105, Example 34
CID 154825703
US10550105, Example 35A
CID 154825704
US10550105, Example 36A
CID 154825705

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825697) is 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is CN(CCOc1cccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1)C1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JBPCLNWVELXPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-33(20-16-31-32-23(36)22(20)25(26,27)28)11-12-38-19-4-2-3-18(13-19)24(37)35-9-7-34(8-10-35)21-6-5-17(14-29)15-30-21/h2-6,13,15,20,22,31H,7-12,16H2,1H3,(H,32,36).
What are the key properties of 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 531.54 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-[methyl-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]ethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).