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

C28H30F3N7O3 — CID 154825755

IUPAC6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)/C=C\COC[C@@H]3c4ccccc4CN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C28H30F3N7O3/c29-28(30,31)26-22(16-34-35-27(26)40)38-17-20-4-1-2-5-21(20)23(38)18-41-13-3-6-25(39)37-11-9-36(10-12-37)24-8-7-19(14-32)15-33-24/h1-8,15,22-23,26,34H,9-13,16-18H2,(H,35,40)/b6-3-/t22?,23-,26?/m1/s1
InChIKeyHTSAEXFHVRFXQN-FUXGRHKWSA-N
MW569.59 g/mol
LogP1.91
Rot. Bonds7

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

6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825755) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825755
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)/C=C\COC[C@@H]3c4ccccc4CN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C28H30F3N7O3/c29-28(30,31)26-22(16-34-35-27(26)40)38-17-20-4-1-2-5-21(20)23(38)18-41-13-3-6-25(39)37-11-9-36(10-12-37)24-8-7-19(14-32)15-33-24/h1-8,15,22-23,26,34H,9-13,16-18H2,(H,35,40)/b6-3-/t22?,23-,26?/m1/s1
InChIKeyHTSAEXFHVRFXQN-FUXGRHKWSA-N
XLogP1.91
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 51.91
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-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 35A
CID 154825704
US10550105, Example 36A
CID 154825705
US10550105, Example 38A
CID 154825707
US10550105, Example 38B
CID 154825708
US10550105, Example 46
CID 154825716
US10550105, Example 57A
CID 154825728
US10550105, Example 57B
CID 154825729
US10550105, Example 57C
CID 154825730
US10550105, Example 57D
CID 154825731
US10550105, Example 63
CID 154825737

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825755) is 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)/C=C\COC[C@@H]3c4ccccc4CN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HTSAEXFHVRFXQN-FUXGRHKWSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c29-28(30,31)26-22(16-34-35-27(26)40)38-17-20-4-1-2-5-21(20)23(38)18-41-13-3-6-25(39)37-11-9-36(10-12-37)24-8-7-19(14-32)15-33-24/h1-8,15,22-23,26,34H,9-13,16-18H2,(H,35,40)/b6-3-/t22?,23-,26?/m1/s1.
What are the key properties of 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 569.59 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]but-2-enoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).