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

C19H25F4N5O3 — CID 138703131

IUPAC(2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
SMILESCC(=O)Nc1cc(C(C)NC(=O)/C(N)=C/C(C)=C(\N)OCC(F)(F)C(F)F)cc(C)n1
InChIInChI=1S/C19H25F4N5O3/c1-9(16(25)31-8-19(22,23)18(20)21)5-14(24)17(30)27-11(3)13-6-10(2)26-15(7-13)28-12(4)29/h5-7,11,18H,8,24-25H2,1-4H3,(H,27,30)(H,26,28,29)/b14-5-,16-9+
InChIKeyKBCBHLXYKKPJCV-ZXDNEXFESA-N
MW447.43 g/mol
LogP2.48
Rot. Bonds9

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

(2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide (PubChem CID 138703131) has the molecular formula C19H25F4N5O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
PubChem CID138703131
Molecular FormulaC19H25F4N5O3
Molecular Weight447.43 g/mol
Exact Mass447.19
IUPAC Name(2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide
SMILESCC(=O)Nc1cc(C(C)NC(=O)/C(N)=C/C(C)=C(\N)OCC(F)(F)C(F)F)cc(C)n1
InChIInChI=1S/C19H25F4N5O3/c1-9(16(25)31-8-19(22,23)18(20)21)5-14(24)17(30)27-11(3)13-6-10(2)26-15(7-13)28-12(4)29/h5-7,11,18H,8,24-25H2,1-4H3,(H,27,30)(H,26,28,29)/b14-5-,16-9+
InChIKeyKBCBHLXYKKPJCV-ZXDNEXFESA-N
XLogP2.48
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.48
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)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide (CID 138703131) is (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide is CC(=O)Nc1cc(C(C)NC(=O)/C(N)=C/C(C)=C(\N)OCC(F)(F)C(F)F)cc(C)n1.
What is the InChIKey of (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
The InChIKey is KBCBHLXYKKPJCV-ZXDNEXFESA-N. The full InChI is InChI=1S/C19H25F4N5O3/c1-9(16(25)31-8-19(22,23)18(20)21)5-14(24)17(30)27-11(3)13-6-10(2)26-15(7-13)28-12(4)29/h5-7,11,18H,8,24-25H2,1-4H3,(H,27,30)(H,26,28,29)/b14-5-,16-9+.
What are the key properties of (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide?
(2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide has a molecular weight of 447.43 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[1-(2-acetamido-6-methyl-4-pyridinyl)ethyl]-2,5-diamino-4-methyl-5-(2,2,3,3-tetrafluoropropoxy)penta-2,4-dienamide is sourced from PubChem (CID 138703131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).