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

C22H17N9O2 — CID 71290406

IUPACN-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NCC(=O)N4CC(C#N)C4)c3n2)c2ccc(C#N)cc21
InChIInChI=1S/C22H17N9O2/c1-30-17-4-12(5-23)2-3-14(17)19(29-30)16-8-26-21-20(28-16)15(7-25-21)22(33)27-9-18(32)31-10-13(6-24)11-31/h2-4,7-8,13H,9-11H2,1H3,(H,25,26)(H,27,33)
InChIKeyKKWMZXURTNPKGJ-UHFFFAOYSA-N
MW439.44 g/mol
LogP1.10
Rot. Bonds4

About N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71290406) has the molecular formula C22H17N9O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71290406
Molecular FormulaC22H17N9O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC NameN-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NCC(=O)N4CC(C#N)C4)c3n2)c2ccc(C#N)cc21
InChIInChI=1S/C22H17N9O2/c1-30-17-4-12(5-23)2-3-14(17)19(29-30)16-8-26-21-20(28-16)15(7-25-21)22(33)27-9-18(32)31-10-13(6-24)11-31/h2-4,7-8,13H,9-11H2,1H3,(H,25,26)(H,27,33)
InChIKeyKKWMZXURTNPKGJ-UHFFFAOYSA-N
XLogP1.10
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71290406) is N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cn1nc(-c2cnc3[nH]cc(C(=O)NCC(=O)N4CC(C#N)C4)c3n2)c2ccc(C#N)cc21.
What is the InChIKey of N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KKWMZXURTNPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N9O2/c1-30-17-4-12(5-23)2-3-14(17)19(29-30)16-8-26-21-20(28-16)15(7-25-21)22(33)27-9-18(32)31-10-13(6-24)11-31/h2-4,7-8,13H,9-11H2,1H3,(H,25,26)(H,27,33).
What are the key properties of N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyanoazetidin-1-yl)-2-oxoethyl]-2-(6-cyano-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71290406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).