[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate

C15H13F3N6O3 — CID 175516437

IUPAC[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
SMILESNCC(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)C(F)(F)F)c(N)n1
InChIInChI=1S/C15H13F3N6O3/c16-15(17,18)14(26)27-10-4-2-1-3-8(10)23-24-9-5-6-11(22-13(9)20)21-12(25)7-19/h1-6H,7,19H2,(H3,20,21,22,25)/b24-23+
InChIKeyKDZRMFZNQWTGQX-WCWDXBQESA-N
MW382.30 g/mol
LogP2.44
Rot. Bonds5

About [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate

[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 175516437) has the molecular formula C15H13F3N6O3 and a molecular weight of 382.30 g/mol. Its IUPAC name is [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID175516437
Molecular FormulaC15H13F3N6O3
Molecular Weight382.30 g/mol
Exact Mass382.10
IUPAC Name[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate
SMILESNCC(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)C(F)(F)F)c(N)n1
InChIInChI=1S/C15H13F3N6O3/c16-15(17,18)14(26)27-10-4-2-1-3-8(10)23-24-9-5-6-11(22-13(9)20)21-12(25)7-19/h1-6H,7,19H2,(H3,20,21,22,25)/b24-23+
InChIKeyKDZRMFZNQWTGQX-WCWDXBQESA-N
XLogP2.44
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate (CID 175516437) is [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate is NCC(=O)Nc1ccc(/N=N/c2ccccc2OC(=O)C(F)(F)F)c(N)n1.
What is the InChIKey of [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is KDZRMFZNQWTGQX-WCWDXBQESA-N. The full InChI is InChI=1S/C15H13F3N6O3/c16-15(17,18)14(26)27-10-4-2-1-3-8(10)23-24-9-5-6-11(22-13(9)20)21-12(25)7-19/h1-6H,7,19H2,(H3,20,21,22,25)/b24-23+.
What are the key properties of [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate?
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 382.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175516437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).