(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide

C20H27F4N5O3 — CID 138702907

IUPAC(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
SMILESCc1cc(C(C)NC(=O)/C(N)=C/C=C(\N)OCC(F)(F)C(F)F)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C20H27F4N5O3/c1-10(2)17(30)29-16-8-13(7-11(3)27-16)12(4)28-18(31)14(25)5-6-15(26)32-9-20(23,24)19(21)22/h5-8,10,12,19H,9,25-26H2,1-4H3,(H,28,31)(H,27,29,30)/b14-5-,15-6+
InChIKeyZJYHKTODDJLOGC-YOENDLTHSA-N
MW461.46 g/mol
LogP2.72
Rot. Bonds10

About (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide

(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide (PubChem CID 138702907) has the molecular formula C20H27F4N5O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
PubChem CID138702907
Molecular FormulaC20H27F4N5O3
Molecular Weight461.46 g/mol
Exact Mass461.21
IUPAC Name(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
SMILESCc1cc(C(C)NC(=O)/C(N)=C/C=C(\N)OCC(F)(F)C(F)F)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C20H27F4N5O3/c1-10(2)17(30)29-16-8-13(7-11(3)27-16)12(4)28-18(31)14(25)5-6-15(26)32-9-20(23,24)19(21)22/h5-8,10,12,19H,9,25-26H2,1-4H3,(H,28,31)(H,27,29,30)/b14-5-,15-6+
InChIKeyZJYHKTODDJLOGC-YOENDLTHSA-N
XLogP2.72
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide (CID 138702907) is (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide is Cc1cc(C(C)NC(=O)/C(N)=C/C=C(\N)OCC(F)(F)C(F)F)cc(NC(=O)C(C)C)n1.
What is the InChIKey of (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
The InChIKey is ZJYHKTODDJLOGC-YOENDLTHSA-N. The full InChI is InChI=1S/C20H27F4N5O3/c1-10(2)17(30)29-16-8-13(7-11(3)27-16)12(4)28-18(31)14(25)5-6-15(26)32-9-20(23,24)19(21)22/h5-8,10,12,19H,9,25-26H2,1-4H3,(H,28,31)(H,27,29,30)/b14-5-,15-6+.
What are the key properties of (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
(2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide has a molecular weight of 461.46 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,5-diamino-N-[1-[2-methyl-6-(2-methylpropanoylamino)-4-pyridinyl]ethyl]-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide is sourced from PubChem (CID 138702907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).