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

C26H27ClN12O — CID 24829901

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C26H27ClN12O/c1-15(25-36-35-22-6-5-21(37-39(22)25)33-18-4-2-3-17(27)11-18)32-26(40)23-24(28)30-13-20(34-23)16-12-31-38(14-16)19-7-9-29-10-8-19/h2-6,11-15,19,29H,7-10H2,1H3,(H2,28,30)(H,32,40)(H,33,37)/t15-/m1/s1
InChIKeyXIRKUOKHEHUVHT-OAHLLOKOSA-N
MW559.04 g/mol
LogP3.17
Rot. Bonds7

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

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide (PubChem CID 24829901) has the molecular formula C26H27ClN12O and a molecular weight of 559.04 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-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide
PubChem CID24829901
Molecular FormulaC26H27ClN12O
Molecular Weight559.04 g/mol
Exact Mass558.21
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C26H27ClN12O/c1-15(25-36-35-22-6-5-21(37-39(22)25)33-18-4-2-3-17(27)11-18)32-26(40)23-24(28)30-13-20(34-23)16-12-31-38(14-16)19-7-9-29-10-8-19/h2-6,11-15,19,29H,7-10H2,1H3,(H2,28,30)(H,32,40)(H,33,37)/t15-/m1/s1
InChIKeyXIRKUOKHEHUVHT-OAHLLOKOSA-N
XLogP3.17
TPSA165.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide (CID 24829901) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)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-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2cnn(C3CCNCC3)c2)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-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide?
The InChIKey is XIRKUOKHEHUVHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27ClN12O/c1-15(25-36-35-22-6-5-21(37-39(22)25)33-18-4-2-3-17(27)11-18)32-26(40)23-24(28)30-13-20(34-23)16-12-31-38(14-16)19-7-9-29-10-8-19/h2-6,11-15,19,29H,7-10H2,1H3,(H2,28,30)(H,32,40)(H,33,37)/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-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 559.04 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 12 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-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 24829901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).