3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide

C22H17ClN10O — CID 143648778

IUPAC3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2cccnc2)nc1C(=O)NCc1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C22H17ClN10O/c23-14-4-1-5-15(9-14)28-17-6-7-18-30-31-19(33(18)32-17)12-27-22(34)20-21(24)26-11-16(29-20)13-3-2-8-25-10-13/h1-11H,12H2,(H2,24,26)(H,27,34)(H,28,32)
InChIKeyGCNPGUAZIBIJOW-UHFFFAOYSA-N
MW472.90 g/mol
LogP2.89
Rot. Bonds6

About 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide

3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide (PubChem CID 143648778) has the molecular formula C22H17ClN10O and a molecular weight of 472.90 g/mol. Its IUPAC name is 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide
PubChem CID143648778
Molecular FormulaC22H17ClN10O
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide
SMILESNc1ncc(-c2cccnc2)nc1C(=O)NCc1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C22H17ClN10O/c23-14-4-1-5-15(9-14)28-17-6-7-18-30-31-19(33(18)32-17)12-27-22(34)20-21(24)26-11-16(29-20)13-3-2-8-25-10-13/h1-11H,12H2,(H2,24,26)(H,27,34)(H,28,32)
InChIKeyGCNPGUAZIBIJOW-UHFFFAOYSA-N
XLogP2.89
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide (CID 143648778) is 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide is Nc1ncc(-c2cccnc2)nc1C(=O)NCc1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide?
The InChIKey is GCNPGUAZIBIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN10O/c23-14-4-1-5-15(9-14)28-17-6-7-18-30-31-19(33(18)32-17)12-27-22(34)20-21(24)26-11-16(29-20)13-3-2-8-25-10-13/h1-11H,12H2,(H2,24,26)(H,27,34)(H,28,32).
What are the key properties of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide?
3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide has a molecular weight of 472.90 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 143648778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).