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

C25H24ClN9O2 — CID 24831999

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(C#CC2(O)CCCC2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C25H24ClN9O2/c1-15(23-33-32-20-8-7-19(34-35(20)23)30-17-6-4-5-16(26)13-17)29-24(36)21-22(27)28-14-18(31-21)9-12-25(37)10-2-3-11-25/h4-8,13-15,37H,2-3,10-11H2,1H3,(H2,27,28)(H,29,36)(H,30,34)/t15-/m1/s1
InChIKeyWKWFMEMIBNGADU-OAHLLOKOSA-N
MW517.98 g/mol
LogP3.04
Rot. Bonds5

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

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide (PubChem CID 24831999) has the molecular formula C25H24ClN9O2 and a molecular weight of 517.98 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-(1-hydroxycyclopentyl)ethynyl]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-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide
PubChem CID24831999
Molecular FormulaC25H24ClN9O2
Molecular Weight517.98 g/mol
Exact Mass517.17
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(C#CC2(O)CCCC2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C25H24ClN9O2/c1-15(23-33-32-20-8-7-19(34-35(20)23)30-17-6-4-5-16(26)13-17)29-24(36)21-22(27)28-14-18(31-21)9-12-25(37)10-2-3-11-25/h4-8,13-15,37H,2-3,10-11H2,1H3,(H2,27,28)(H,29,36)(H,30,34)/t15-/m1/s1
InChIKeyWKWFMEMIBNGADU-OAHLLOKOSA-N
XLogP3.04
TPSA156.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(1-hydroxycyclopentyl)ethynyl]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-(1-hydroxycyclopentyl)ethynyl]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-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide (CID 24831999) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]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-(1-hydroxycyclopentyl)ethynyl]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-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(C#CC2(O)CCCC2)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-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide?
The InChIKey is WKWFMEMIBNGADU-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24ClN9O2/c1-15(23-33-32-20-8-7-19(34-35(20)23)30-17-6-4-5-16(26)13-17)29-24(36)21-22(27)28-14-18(31-21)9-12-25(37)10-2-3-11-25/h4-8,13-15,37H,2-3,10-11H2,1H3,(H2,27,28)(H,29,36)(H,30,34)/t15-/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-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide has a molecular weight of 517.98 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24831999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).