(Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile

C24H27F2N5 — CID 121280579

IUPAC(Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile
SMILESC=C(/C=C\N=C(/C)N1CCN(Cc2ccc(F)cc2F)CC1)C(C#N)C1=CC=CCN1
InChIInChI=1S/C24H27F2N5/c1-18(22(16-27)24-5-3-4-9-29-24)8-10-28-19(2)31-13-11-30(12-14-31)17-20-6-7-21(25)15-23(20)26/h3-8,10,15,22,29H,1,9,11-14,17H2,2H3/b10-8-,28-19+
InChIKeyPSRJKOMQKIRGDL-GWKAMDFPSA-N
MW423.51 g/mol
LogP3.75
Rot. Bonds6

About (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile

(Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile (PubChem CID 121280579) has the molecular formula C24H27F2N5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile.

Molecular Properties

Compound Name(Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile
PubChem CID121280579
Molecular FormulaC24H27F2N5
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile
SMILESC=C(/C=C\N=C(/C)N1CCN(Cc2ccc(F)cc2F)CC1)C(C#N)C1=CC=CCN1
InChIInChI=1S/C24H27F2N5/c1-18(22(16-27)24-5-3-4-9-29-24)8-10-28-19(2)31-13-11-30(12-14-31)17-20-6-7-21(25)15-23(20)26/h3-8,10,15,22,29H,1,9,11-14,17H2,2H3/b10-8-,28-19+
InChIKeyPSRJKOMQKIRGDL-GWKAMDFPSA-N
XLogP3.75
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile with MolForge

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Related Compounds

CID 44419840
CID 44419840
4-[5-(tert-butylamino)-2,3-dihydro-1H-1,4-diazepin-7-yl]benzonitrile
CID 44419853
N-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 44419865
CID 44419866
CID 44419866
CID 44419867
CID 44419867
CID 44419878
CID 44419878
CID 44419882
CID 44419882
CID 44419883
CID 44419883
CID 44419900
CID 44419900
7-(4-methylphenyl)-5-piperazin-1-yl-2,3-dihydro-1H-1,4-diazepine
CID 44419888
N,N-diethyl-7-(2-fluorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 44419896
2-(4,5-dihydro-1H-imidazol-2-yl)-1-[(2-fluorophenyl)methyl]-4-methylpiperazine
CID 10564413

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile?
The IUPAC name of (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile (CID 121280579) is (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile.
What is the SMILES notation for (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile?
The canonical SMILES for (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile is C=C(/C=C\N=C(/C)N1CCN(Cc2ccc(F)cc2F)CC1)C(C#N)C1=CC=CCN1.
What is the InChIKey of (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile?
The InChIKey is PSRJKOMQKIRGDL-GWKAMDFPSA-N. The full InChI is InChI=1S/C24H27F2N5/c1-18(22(16-27)24-5-3-4-9-29-24)8-10-28-19(2)31-13-11-30(12-14-31)17-20-6-7-21(25)15-23(20)26/h3-8,10,15,22,29H,1,9,11-14,17H2,2H3/b10-8-,28-19+.
What are the key properties of (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile?
(Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile has a molecular weight of 423.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethylideneamino]-2-(1,2-dihydropyridin-6-yl)-3-methylidenepent-4-enenitrile is sourced from PubChem (CID 121280579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).