(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

C22H26F2N8O — CID 167022641

IUPAC(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
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CC(C#N)C1)C(\N)=N\[C@H](C)c1cccc(C(F)(F)C#N)c1C
InChIInChI=1S/C22H26F2N8O/c1-12-15(5-4-6-17(12)22(23,24)11-26)13(2)31-20(29)16(19(28)21(33)30-3)7-18(27)32-9-14(8-25)10-32/h4-7,13-14H,9-10,27-28H2,1-3H3,(H2,29,31)(H,30,33)/b18-7+,19-16+/t13-/m1/s1
InChIKeyUFASGDDPZIUOOM-GERIEMIBSA-N
MW456.50 g/mol
LogP1.24
Rot. Bonds7

About (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

(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 (PubChem CID 167022641) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167022641
Molecular FormulaC22H26F2N8O
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC Name(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
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CC(C#N)C1)C(\N)=N\[C@H](C)c1cccc(C(F)(F)C#N)c1C
InChIInChI=1S/C22H26F2N8O/c1-12-15(5-4-6-17(12)22(23,24)11-26)13(2)31-20(29)16(19(28)21(33)30-3)7-18(27)32-9-14(8-25)10-32/h4-7,13-14H,9-10,27-28H2,1-3H3,(H2,29,31)(H,30,33)/b18-7+,19-16+/t13-/m1/s1
InChIKeyUFASGDDPZIUOOM-GERIEMIBSA-N
XLogP1.24
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.24
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)/C(N)=C(/C=C(\N)N1CC(C#N)C1)C(\N)=N\[C@H](C)c1cccc(C(F)(F)C#N)c1C.
What is the InChIKey of (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?
The InChIKey is UFASGDDPZIUOOM-GERIEMIBSA-N. The full InChI is InChI=1S/C22H26F2N8O/c1-12-15(5-4-6-17(12)22(23,24)11-26)13(2)31-20(29)16(19(28)21(33)30-3)7-18(27)32-9-14(8-25)10-32/h4-7,13-14H,9-10,27-28H2,1-3H3,(H2,29,31)(H,30,33)/b18-7+,19-16+/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.50 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167022641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).