2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride

C19H20Cl2F4N4O — CID 78078643

IUPAC2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)Nc1cccc(C#Cc2c(F)c(F)nc(F)c2F)c1
InChIInChI=1S/C19H18F4N4O.2ClH/c20-15-13(16(21)18(23)27-17(15)22)8-7-11-4-3-5-12(10-11)26-19(28)14(25)6-1-2-9-24;;/h3-5,10,14H,1-2,6,9,24-25H2,(H,26,28);2*1H
InChIKeyXEEQXOLUYGMGMR-UHFFFAOYSA-N
MW467.29 g/mol
LogP3.28
Rot. Bonds6

About 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride

2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride (PubChem CID 78078643) has the molecular formula C19H20Cl2F4N4O and a molecular weight of 467.29 g/mol. Its IUPAC name is 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
PubChem CID78078643
Molecular FormulaC19H20Cl2F4N4O
Molecular Weight467.29 g/mol
Exact Mass466.10
IUPAC Name2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)Nc1cccc(C#Cc2c(F)c(F)nc(F)c2F)c1
InChIInChI=1S/C19H18F4N4O.2ClH/c20-15-13(16(21)18(23)27-17(15)22)8-7-11-4-3-5-12(10-11)26-19(28)14(25)6-1-2-9-24;;/h3-5,10,14H,1-2,6,9,24-25H2,(H,26,28);2*1H
InChIKeyXEEQXOLUYGMGMR-UHFFFAOYSA-N
XLogP3.28
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride
CID 71470275
(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 71470278
(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide
CID 71000877
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide
CID 134143150
2,6-diamino-N-[3-(2-cyclohexylethynyl)phenyl]hexanamide
CID 59572049
2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide
CID 71000853
2-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
N-(3-acetamidophenyl)-2-aminohexanamide
CID 60852572

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride?
The IUPAC name of 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride (CID 78078643) is 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride.
What is the SMILES notation for 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride?
The canonical SMILES for 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride is Cl.Cl.NCCCCC(N)C(=O)Nc1cccc(C#Cc2c(F)c(F)nc(F)c2F)c1.
What is the InChIKey of 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride?
The InChIKey is XEEQXOLUYGMGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O.2ClH/c20-15-13(16(21)18(23)27-17(15)22)8-7-11-4-3-5-12(10-11)26-19(28)14(25)6-1-2-9-24;;/h3-5,10,14H,1-2,6,9,24-25H2,(H,26,28);2*1H.
What are the key properties of 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride?
2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride has a molecular weight of 467.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride is sourced from PubChem (CID 78078643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).