N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H20N8O2 — CID 71288497

IUPACN-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4ccccc34)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C22H20N8O2/c1-12(22(32)30-10-13(7-23)11-30)26-21(31)15-8-24-20-19(15)27-16(9-25-20)18-14-5-3-4-6-17(14)29(2)28-18/h3-6,8-9,12-13H,10-11H2,1-2H3,(H,24,25)(H,26,31)/t12-/m1/s1
InChIKeyVSHIAPVCBLJCQM-GFCCVEGCSA-N
MW428.46 g/mol
LogP1.61
Rot. Bonds4

About N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288497) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71288497
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC NameN-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4ccccc34)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C22H20N8O2/c1-12(22(32)30-10-13(7-23)11-30)26-21(31)15-8-24-20-19(15)27-16(9-25-20)18-14-5-3-4-6-17(14)29(2)28-18/h3-6,8-9,12-13H,10-11H2,1-2H3,(H,24,25)(H,26,31)/t12-/m1/s1
InChIKeyVSHIAPVCBLJCQM-GFCCVEGCSA-N
XLogP1.61
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288497) is N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4ccccc34)nc12)C(=O)N1CC(C#N)C1.
What is the InChIKey of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is VSHIAPVCBLJCQM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-12(22(32)30-10-13(7-23)11-30)26-21(31)15-8-24-20-19(15)27-16(9-25-20)18-14-5-3-4-6-17(14)29(2)28-18/h3-6,8-9,12-13H,10-11H2,1-2H3,(H,24,25)(H,26,31)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).