N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H24N8O3 — CID 71288231

IUPACN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCOc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(N)C5)c4n3)nn(C)c2c1
InChIInChI=1S/C22H24N8O3/c1-11(22(32)30-9-12(23)10-30)26-21(31)15-7-24-20-19(15)27-16(8-25-20)18-14-5-4-13(33-3)6-17(14)29(2)28-18/h4-8,11-12H,9-10,23H2,1-3H3,(H,24,25)(H,26,31)/t11-/m1/s1
InChIKeyPYIWLNWHXXKYLJ-LLVKDONJSA-N
MW448.49 g/mol
LogP0.81
Rot. Bonds5

About N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288231) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71288231
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC NameN-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCOc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(N)C5)c4n3)nn(C)c2c1
InChIInChI=1S/C22H24N8O3/c1-11(22(32)30-9-12(23)10-30)26-21(31)15-7-24-20-19(15)27-16(8-25-20)18-14-5-4-13(33-3)6-17(14)29(2)28-18/h4-8,11-12H,9-10,23H2,1-3H3,(H,24,25)(H,26,31)/t11-/m1/s1
InChIKeyPYIWLNWHXXKYLJ-LLVKDONJSA-N
XLogP0.81
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288231) is N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is COc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(N)C5)c4n3)nn(C)c2c1.
What is the InChIKey of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is PYIWLNWHXXKYLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-11(22(32)30-9-12(23)10-30)26-21(31)15-7-24-20-19(15)27-16(8-25-20)18-14-5-4-13(33-3)6-17(14)29(2)28-18/h4-8,11-12H,9-10,23H2,1-3H3,(H,24,25)(H,26,31)/t11-/m1/s1.
What are the key properties of N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-aminoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).