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

C23H19ClN10O — CID 24831830

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-pyridin-3-ylpyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2cccnc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C23H19ClN10O/c1-13(28-23(35)20-21(25)27-12-17(30-20)14-4-3-9-26-11-14)22-32-31-19-8-7-18(33-34(19)22)29-16-6-2-5-15(24)10-16/h2-13H,1H3,(H2,25,27)(H,28,35)(H,29,33)/t13-/m1/s1
InChIKeyCAYIQMZKPNEREQ-CYBMUJFWSA-N
MW486.93 g/mol
LogP3.45
Rot. Bonds6

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

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-pyridin-3-ylpyrazine-2-carboxamide (PubChem CID 24831830) has the molecular formula C23H19ClN10O and a molecular weight of 486.93 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-pyridin-3-ylpyrazine-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-pyridin-3-ylpyrazine-2-carboxamide
PubChem CID24831830
Molecular FormulaC23H19ClN10O
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-pyridin-3-ylpyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2cccnc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C23H19ClN10O/c1-13(28-23(35)20-21(25)27-12-17(30-20)14-4-3-9-26-11-14)22-32-31-19-8-7-18(33-34(19)22)29-16-6-2-5-15(24)10-16/h2-13H,1H3,(H2,25,27)(H,28,35)(H,29,33)/t13-/m1/s1
InChIKeyCAYIQMZKPNEREQ-CYBMUJFWSA-N
XLogP3.45
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-pyridin-3-ylpyrazine-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-pyridin-3-ylpyrazine-2-carboxamide (CID 24831830) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-pyridin-3-ylpyrazine-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-pyridin-3-ylpyrazine-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-pyridin-3-ylpyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2cccnc2)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-pyridin-3-ylpyrazine-2-carboxamide?
The InChIKey is CAYIQMZKPNEREQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H19ClN10O/c1-13(28-23(35)20-21(25)27-12-17(30-20)14-4-3-9-26-11-14)22-32-31-19-8-7-18(33-34(19)22)29-16-6-2-5-15(24)10-16/h2-13H,1H3,(H2,25,27)(H,28,35)(H,29,33)/t13-/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-pyridin-3-ylpyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-pyridin-3-ylpyrazine-2-carboxamide has a molecular weight of 486.93 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 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-pyridin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 24831830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).