3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide

C24H20ClN9O2 — CID 24831501

IUPAC3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ccccc2)nc1C(=O)N[C@H](CO)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C24H20ClN9O2/c25-15-7-4-8-16(11-15)28-19-9-10-20-31-32-23(34(20)33-19)18(13-35)30-24(36)21-22(26)27-12-17(29-21)14-5-2-1-3-6-14/h1-12,18,35H,13H2,(H2,26,27)(H,28,33)(H,30,36)/t18-/m1/s1
InChIKeyWFFIGRWVXFUXIJ-GOSISDBHSA-N
MW501.94 g/mol
LogP3.02
Rot. Bonds7

About 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide

3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide (PubChem CID 24831501) has the molecular formula C24H20ClN9O2 and a molecular weight of 501.94 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide
PubChem CID24831501
Molecular FormulaC24H20ClN9O2
Molecular Weight501.94 g/mol
Exact Mass501.14
IUPAC Name3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide
SMILESNc1ncc(-c2ccccc2)nc1C(=O)N[C@H](CO)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C24H20ClN9O2/c25-15-7-4-8-16(11-15)28-19-9-10-20-31-32-23(34(20)33-19)18(13-35)30-24(36)21-22(26)27-12-17(29-21)14-5-2-1-3-6-14/h1-12,18,35H,13H2,(H2,26,27)(H,28,33)(H,30,36)/t18-/m1/s1
InChIKeyWFFIGRWVXFUXIJ-GOSISDBHSA-N
XLogP3.02
TPSA156.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide (CID 24831501) is 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide is Nc1ncc(-c2ccccc2)nc1C(=O)N[C@H](CO)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide?
The InChIKey is WFFIGRWVXFUXIJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20ClN9O2/c25-15-7-4-8-16(11-15)28-19-9-10-20-31-32-23(34(20)33-19)18(13-35)30-24(36)21-22(26)27-12-17(29-21)14-5-2-1-3-6-14/h1-12,18,35H,13H2,(H2,26,27)(H,28,33)(H,30,36)/t18-/m1/s1.
What are the key properties of 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide?
3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide has a molecular weight of 501.94 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-hydroxyethyl]-6-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 24831501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).