(Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane

C16H17FN6O2 — CID 156642624

IUPAC(Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane
SMILESC.C#Cc1cc(NC(=O)/C(N)=C/N(N)c2cn[nH]c2)c(C=O)cc1F
InChIInChI=1S/C15H13FN6O2.CH4/c1-2-9-4-14(10(8-23)3-12(9)16)21-15(24)13(17)7-22(18)11-5-19-20-6-11;/h1,3-8H,17-18H2,(H,19,20)(H,21,24);1H4/b13-7-;
InChIKeyJFKPTKPJTCLCIM-QCCGTXRUSA-N
MW344.35 g/mol
LogP1.10
Rot. Bonds5

About (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane

(Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane (PubChem CID 156642624) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane
PubChem CID156642624
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name(Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane
SMILESC.C#Cc1cc(NC(=O)/C(N)=C/N(N)c2cn[nH]c2)c(C=O)cc1F
InChIInChI=1S/C15H13FN6O2.CH4/c1-2-9-4-14(10(8-23)3-12(9)16)21-15(24)13(17)7-22(18)11-5-19-20-6-11;/h1,3-8H,17-18H2,(H,19,20)(H,21,24);1H4/b13-7-;
InChIKeyJFKPTKPJTCLCIM-QCCGTXRUSA-N
XLogP1.10
TPSA130.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane?
The IUPAC name of (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane (CID 156642624) is (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane.
What is the SMILES notation for (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane?
The canonical SMILES for (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane is C.C#Cc1cc(NC(=O)/C(N)=C/N(N)c2cn[nH]c2)c(C=O)cc1F.
What is the InChIKey of (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane?
The InChIKey is JFKPTKPJTCLCIM-QCCGTXRUSA-N. The full InChI is InChI=1S/C15H13FN6O2.CH4/c1-2-9-4-14(10(8-23)3-12(9)16)21-15(24)13(17)7-22(18)11-5-19-20-6-11;/h1,3-8H,17-18H2,(H,19,20)(H,21,24);1H4/b13-7-;.
What are the key properties of (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane?
(Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane has a molecular weight of 344.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino(1H-pyrazol-4-yl)amino]-N-(5-ethynyl-4-fluoro-2-formylphenyl)prop-2-enamide;methane is sourced from PubChem (CID 156642624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).