6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H30F3N7O3 — CID 154825775

IUPAC6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)/C=C/COC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C24H30F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,4-6,14,18-19,22,30H,1,3,7-12,15-16H2,(H,31,36)/b4-2+/t18-,19?,22?/m0/s1
InChIKeySBQDRXSREGOXKO-AVYKGNIRSA-N
MW521.54 g/mol
LogP0.82
Rot. Bonds7

About 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825775) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825775
Molecular FormulaC24H30F3N7O3
Molecular Weight521.54 g/mol
Exact Mass521.24
IUPAC Name6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)/C=C/COC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C24H30F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,4-6,14,18-19,22,30H,1,3,7-12,15-16H2,(H,31,36)/b4-2+/t18-,19?,22?/m0/s1
InChIKeySBQDRXSREGOXKO-AVYKGNIRSA-N
XLogP0.82
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US10550105, Example 56A
CID 154825726
US10550105, Example 56B
CID 154825727
US10550105, Example 57A
CID 154825728
US10550105, Example 57B
CID 154825729
US10550105, Example 57C
CID 154825730
US10550105, Example 57D
CID 154825731
US10550105, Example 68
CID 154825743
US10550105, Example 69
CID 154825744
US10550105, Example 76
CID 154825752
US10550105, Example 77
CID 154825753
US10550105, Example 78
CID 154825754
US10550105, Example 79A
CID 154825755

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825775) is 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)/C=C/COC[C@@H]3CCCN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SBQDRXSREGOXKO-AVYKGNIRSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c25-24(26,27)22-19(15-30-31-23(22)36)34-7-1-3-18(34)16-37-12-2-4-21(35)33-10-8-32(9-11-33)20-6-5-17(13-28)14-29-20/h2,4-6,14,18-19,22,30H,1,3,7-12,15-16H2,(H,31,36)/b4-2+/t18-,19?,22?/m0/s1.
What are the key properties of 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 521.54 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).