2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide

C19H18F4N6O2 — CID 71000853

IUPAC2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide
SMILESNCC(N)C(=O)NCC(N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C19H18F4N6O2/c20-14-11(15(21)17(23)29-16(14)22)6-3-9-1-4-10(5-2-9)28-19(31)13(26)8-27-18(30)12(25)7-24/h1-2,4-5,12-13H,7-8,24-26H2,(H,27,30)(H,28,31)
InChIKeyOWFMFYCMSXYRCW-UHFFFAOYSA-N
MW438.39 g/mol
LogP-0.29
Rot. Bonds6

About 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide

2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide (PubChem CID 71000853) has the molecular formula C19H18F4N6O2 and a molecular weight of 438.39 g/mol. Its IUPAC name is 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide.

Molecular Properties

Compound Name2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide
PubChem CID71000853
Molecular FormulaC19H18F4N6O2
Molecular Weight438.39 g/mol
Exact Mass438.14
IUPAC Name2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide
SMILESNCC(N)C(=O)NCC(N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C19H18F4N6O2/c20-14-11(15(21)17(23)29-16(14)22)6-3-9-1-4-10(5-2-9)28-19(31)13(26)8-27-18(30)12(25)7-24/h1-2,4-5,12-13H,7-8,24-26H2,(H,27,30)(H,28,31)
InChIKeyOWFMFYCMSXYRCW-UHFFFAOYSA-N
XLogP-0.29
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 78078643
(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
CID 71000877
(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 71470278
2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide
CID 71003915
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide
CID 90884698

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide?
The IUPAC name of 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide (CID 71000853) is 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide.
What is the SMILES notation for 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide?
The canonical SMILES for 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide is NCC(N)C(=O)NCC(N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1.
What is the InChIKey of 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide?
The InChIKey is OWFMFYCMSXYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6O2/c20-14-11(15(21)17(23)29-16(14)22)6-3-9-1-4-10(5-2-9)28-19(31)13(26)8-27-18(30)12(25)7-24/h1-2,4-5,12-13H,7-8,24-26H2,(H,27,30)(H,28,31).
What are the key properties of 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide?
2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide has a molecular weight of 438.39 g/mol, XLogP of -0.29, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide is sourced from PubChem (CID 71000853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).