[4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine

C17H13AtFN5O — CID 162381442

IUPAC[4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine
SMILESCNc1c(C(N)=O)c(C#Cc2cc3nccc(C)c3cc2F)nn1[At]
InChIInChI=1S/C17H13AtFN5O/c1-9-5-6-22-14-7-10(12(19)8-11(9)14)3-4-13-15(16(20)25)17(21-2)24(18)23-13/h5-8,21H,1-2H3,(H2,20,25)
InChIKeyLVOBPKKPHPAQDT-UHFFFAOYSA-N
MW532.32 g/mol
LogP1.73
Rot. Bonds2

About [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine

[4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine (PubChem CID 162381442) has the molecular formula C17H13AtFN5O and a molecular weight of 532.32 g/mol. Its IUPAC name is [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine.

Molecular Properties

Compound Name[4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine
PubChem CID162381442
Molecular FormulaC17H13AtFN5O
Molecular Weight532.32 g/mol
Exact Mass532.10
IUPAC Name[4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine
SMILESCNc1c(C(N)=O)c(C#Cc2cc3nccc(C)c3cc2F)nn1[At]
InChIInChI=1S/C17H13AtFN5O/c1-9-5-6-22-14-7-10(12(19)8-11(9)14)3-4-13-15(16(20)25)17(21-2)24(18)23-13/h5-8,21H,1-2H3,(H2,20,25)
InChIKeyLVOBPKKPHPAQDT-UHFFFAOYSA-N
XLogP1.73
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine?
The IUPAC name of [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine (CID 162381442) is [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine.
What is the SMILES notation for [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine?
The canonical SMILES for [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine is CNc1c(C(N)=O)c(C#Cc2cc3nccc(C)c3cc2F)nn1[At].
What is the InChIKey of [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine?
The InChIKey is LVOBPKKPHPAQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13AtFN5O/c1-9-5-6-22-14-7-10(12(19)8-11(9)14)3-4-13-15(16(20)25)17(21-2)24(18)23-13/h5-8,21H,1-2H3,(H2,20,25).
What are the key properties of [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine?
[4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine has a molecular weight of 532.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyl-3-[2-(6-fluoro-4-methylquinolin-7-yl)ethynyl]-5-(methylamino)pyrazol-1-yl]astatine is sourced from PubChem (CID 162381442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).