5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one

C29H32F3N7O — CID 143578237

IUPAC5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
SMILESC=N/C=C\N1CC(Nc2ccc(N3CCN(C(C)C)CC3)c(C(F)(F)F)c2)=NC=C1c1ccc2c(c1)CNC2=O
InChIInChI=1S/C29H32F3N7O/c1-19(2)37-10-12-38(13-11-37)25-7-5-22(15-24(25)29(30,31)32)36-27-18-39(9-8-33-3)26(17-34-27)20-4-6-23-21(14-20)16-35-28(23)40/h4-9,14-15,17,19H,3,10-13,16,18H2,1-2H3,(H,34,36)(H,35,40)/b9-8-
InChIKeyUMQOUJSLJDNQME-HJWRWDBZSA-N
MW551.62 g/mol
LogP4.78
Rot. Bonds6

About 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one

5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 143578237) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID143578237
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC Name5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
SMILESC=N/C=C\N1CC(Nc2ccc(N3CCN(C(C)C)CC3)c(C(F)(F)F)c2)=NC=C1c1ccc2c(c1)CNC2=O
InChIInChI=1S/C29H32F3N7O/c1-19(2)37-10-12-38(13-11-37)25-7-5-22(15-24(25)29(30,31)32)36-27-18-39(9-8-33-3)26(17-34-27)20-4-6-23-21(14-20)16-35-28(23)40/h4-9,14-15,17,19H,3,10-13,16,18H2,1-2H3,(H,34,36)(H,35,40)/b9-8-
InChIKeyUMQOUJSLJDNQME-HJWRWDBZSA-N
XLogP4.78
TPSA75.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-7-(trifluoromethyl)-1H-quinazolin-4-one
CID 135512362
5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one
CID 56928863
N-(2-(1-methylindolin-5-yl)-2-(4-methylpiperazin-1-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 44024584
7-Amino-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-10-one
CID 44395903
US12581252, Example I-1713
CID 176619042
US12581252, Example I-1733
CID 176619179
US12581252, Example I-1674
CID 176619226
US12581252, Example I-2091
CID 176619455
US12581252, Example I-2090
CID 176619594
US12581252, Example I-60
CID 178500489
3,4-dimethyl-N-(2-(1-methylindolin-5-yl)-2-(4-methylpiperazin-1-yl)ethyl)benzamide
CID 16801985
7-[[2-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 71890134

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one (CID 143578237) is 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one is C=N/C=C\N1CC(Nc2ccc(N3CCN(C(C)C)CC3)c(C(F)(F)F)c2)=NC=C1c1ccc2c(c1)CNC2=O.
What is the InChIKey of 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is UMQOUJSLJDNQME-HJWRWDBZSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-19(2)37-10-12-38(13-11-37)25-7-5-22(15-24(25)29(30,31)32)36-27-18-39(9-8-33-3)26(17-34-27)20-4-6-23-21(14-20)16-35-28(23)40/h4-9,14-15,17,19H,3,10-13,16,18H2,1-2H3,(H,34,36)(H,35,40)/b9-8-.
What are the key properties of 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one?
5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 551.62 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 143578237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).