3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide

C26H20ClN9O — CID 24829562

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(C#Cc2ccccc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C26H20ClN9O/c1-16(25-34-33-22-13-12-21(35-36(22)25)31-19-9-5-8-18(27)14-19)30-26(37)23-24(28)29-15-20(32-23)11-10-17-6-3-2-4-7-17/h2-9,12-16H,1H3,(H2,28,29)(H,30,37)(H,31,35)/t16-/m1/s1
InChIKeyWFTAAXDLUPQUDP-MRXNPFEDSA-N
MW509.96 g/mol
LogP3.78
Rot. Bonds5

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide (PubChem CID 24829562) has the molecular formula C26H20ClN9O and a molecular weight of 509.96 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide
PubChem CID24829562
Molecular FormulaC26H20ClN9O
Molecular Weight509.96 g/mol
Exact Mass509.15
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(C#Cc2ccccc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C26H20ClN9O/c1-16(25-34-33-22-13-12-21(35-36(22)25)31-19-9-5-8-18(27)14-19)30-26(37)23-24(28)29-15-20(32-23)11-10-17-6-3-2-4-7-17/h2-9,12-16H,1H3,(H2,28,29)(H,30,37)(H,31,35)/t16-/m1/s1
InChIKeyWFTAAXDLUPQUDP-MRXNPFEDSA-N
XLogP3.78
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.96
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide (CID 24829562) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(C#Cc2ccccc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide?
The InChIKey is WFTAAXDLUPQUDP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H20ClN9O/c1-16(25-34-33-22-13-12-21(35-36(22)25)31-19-9-5-8-18(27)14-19)30-26(37)23-24(28)29-15-20(32-23)11-10-17-6-3-2-4-7-17/h2-9,12-16H,1H3,(H2,28,29)(H,30,37)(H,31,35)/t16-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide has a molecular weight of 509.96 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-phenylethynyl)pyrazine-2-carboxamide is sourced from PubChem (CID 24829562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).