(2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide

C20H25F3N8O — CID 167022635

IUPAC(2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CC(N)C1)C(\N)=N\[C@H](C)c1cccc(C(F)(F)C#N)c1F
InChIInChI=1S/C20H25F3N8O/c1-10(12-4-3-5-14(16(12)21)20(22,23)9-24)30-18(28)13(17(27)19(32)29-2)6-15(26)31-7-11(25)8-31/h3-6,10-11H,7-8,25-27H2,1-2H3,(H2,28,30)(H,29,32)/b15-6+,17-13+/t10-/m1/s1
InChIKeyGHWXXXDUMVTXNU-XRDGWKSASA-N
MW450.47 g/mol
LogP0.26
Rot. Bonds7

About (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide

(2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide (PubChem CID 167022635) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
PubChem CID167022635
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name(2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CC(N)C1)C(\N)=N\[C@H](C)c1cccc(C(F)(F)C#N)c1F
InChIInChI=1S/C20H25F3N8O/c1-10(12-4-3-5-14(16(12)21)20(22,23)9-24)30-18(28)13(17(27)19(32)29-2)6-15(26)31-7-11(25)8-31/h3-6,10-11H,7-8,25-27H2,1-2H3,(H2,28,30)(H,29,32)/b15-6+,17-13+/t10-/m1/s1
InChIKeyGHWXXXDUMVTXNU-XRDGWKSASA-N
XLogP0.26
TPSA172.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1R)-1-[[3-(3-aminoazetidin-1-yl)-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroacetonitrile
CID 163257399
4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 163257702
4-[(E)-1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 167022578
(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide
CID 167022612
(2E,4E)-2,5-diamino-5-[[(Z)-4-aminopent-2-en-2-yl]amino]-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
CID 167022627
(2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide
CID 167022628
(2E,4E)-2,5-diamino-5-(3-cyanoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
CID 167022641
1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile
CID 167022730
1-[2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile
CID 163257568
4-[1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 163257708

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide (CID 167022635) is (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide is CNC(=O)/C(N)=C(/C=C(\N)N1CC(N)C1)C(\N)=N\[C@H](C)c1cccc(C(F)(F)C#N)c1F.
What is the InChIKey of (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
The InChIKey is GHWXXXDUMVTXNU-XRDGWKSASA-N. The full InChI is InChI=1S/C20H25F3N8O/c1-10(12-4-3-5-14(16(12)21)20(22,23)9-24)30-18(28)13(17(27)19(32)29-2)6-15(26)31-7-11(25)8-31/h3-6,10-11H,7-8,25-27H2,1-2H3,(H2,28,30)(H,29,32)/b15-6+,17-13+/t10-/m1/s1.
What are the key properties of (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide?
(2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide has a molecular weight of 450.47 g/mol, XLogP of 0.26, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide is sourced from PubChem (CID 167022635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).