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

C23H22N8O3 — CID 71288539

IUPACN-[(2R)-1-(3-cyanoazetidin-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(C#N)C5)c4n3)nn(C)c2c1
InChIInChI=1S/C23H22N8O3/c1-12(23(33)31-10-13(7-24)11-31)27-22(32)16-8-25-21-20(16)28-17(9-26-21)19-15-5-4-14(34-3)6-18(15)30(2)29-19/h4-6,8-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,27,32)/t12-/m1/s1
InChIKeyMJJPFIFLAMTXHQ-GFCCVEGCSA-N
MW458.48 g/mol
LogP1.62
Rot. Bonds5

About N-[(2R)-1-(3-cyanoazetidin-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-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288539) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyanoazetidin-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-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71288539
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC NameN-[(2R)-1-(3-cyanoazetidin-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(C#N)C5)c4n3)nn(C)c2c1
InChIInChI=1S/C23H22N8O3/c1-12(23(33)31-10-13(7-24)11-31)27-22(32)16-8-25-21-20(16)28-17(9-26-21)19-15-5-4-14(34-3)6-18(15)30(2)29-19/h4-6,8-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,27,32)/t12-/m1/s1
InChIKeyMJJPFIFLAMTXHQ-GFCCVEGCSA-N
XLogP1.62
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(6-methoxy-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-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288539) is N-[(2R)-1-(3-cyanoazetidin-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-cyanoazetidin-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-cyanoazetidin-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(C#N)C5)c4n3)nn(C)c2c1.
What is the InChIKey of N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MJJPFIFLAMTXHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-12(23(33)31-10-13(7-24)11-31)27-22(32)16-8-25-21-20(16)28-17(9-26-21)19-15-5-4-14(34-3)6-18(15)30(2)29-19/h4-6,8-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,27,32)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-(3-cyanoazetidin-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-cyanoazetidin-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 458.48 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-cyanoazetidin-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 71288539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).