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

C17H18N6O2 — CID 53385939

IUPACN-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C17H18N6O2/c1-9(17(25)23-7-10(4-18)8-23)21-16(24)12-5-19-15-14(12)22-13(6-20-15)11-2-3-11/h5-6,9-11H,2-3,7-8H2,1H3,(H,19,20)(H,21,24)/t9-/m1/s1
InChIKeyXUHZZDAPCLYTNF-SECBINFHSA-N
MW338.37 g/mol
LogP0.94
Rot. Bonds4

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

N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 53385939) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID53385939
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC NameN-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C17H18N6O2/c1-9(17(25)23-7-10(4-18)8-23)21-16(24)12-5-19-15-14(12)22-13(6-20-15)11-2-3-11/h5-6,9-11H,2-3,7-8H2,1H3,(H,19,20)(H,21,24)/t9-/m1/s1
InChIKeyXUHZZDAPCLYTNF-SECBINFHSA-N
XLogP0.94
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 53385939) is N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-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-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1.
What is the InChIKey of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is XUHZZDAPCLYTNF-SECBINFHSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-9(17(25)23-7-10(4-18)8-23)21-16(24)12-5-19-15-14(12)22-13(6-20-15)11-2-3-11/h5-6,9-11H,2-3,7-8H2,1H3,(H,19,20)(H,21,24)/t9-/m1/s1.
What are the key properties of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 53385939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).