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

C23H21ClN8O2 — CID 71288724

IUPAC2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C23H21ClN8O2/c1-3-16(23(34)32-10-12(7-25)11-32)29-22(33)15-8-26-21-20(15)28-17(9-27-21)19-14-5-4-13(24)6-18(14)31(2)30-19/h4-6,8-9,12,16H,3,10-11H2,1-2H3,(H,26,27)(H,29,33)/t16-/m1/s1
InChIKeyCKJIHNYDJSGBTB-MRXNPFEDSA-N
MW476.93 g/mol
LogP2.66
Rot. Bonds5

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

2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288724) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71288724
Molecular FormulaC23H21ClN8O2
Molecular Weight476.93 g/mol
Exact Mass476.15
IUPAC Name2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C23H21ClN8O2/c1-3-16(23(34)32-10-12(7-25)11-32)29-22(33)15-8-26-21-20(15)28-17(9-27-21)19-14-5-4-13(24)6-18(14)31(2)30-19/h4-6,8-9,12,16H,3,10-11H2,1-2H3,(H,26,27)(H,29,33)/t16-/m1/s1
InChIKeyCKJIHNYDJSGBTB-MRXNPFEDSA-N
XLogP2.66
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288724) is 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1.
What is the InChIKey of 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CKJIHNYDJSGBTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-3-16(23(34)32-10-12(7-25)11-32)29-22(33)15-8-26-21-20(15)28-17(9-27-21)19-14-5-4-13(24)6-18(14)31(2)30-19/h4-6,8-9,12,16H,3,10-11H2,1-2H3,(H,26,27)(H,29,33)/t16-/m1/s1.
What are the key properties of 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 476.93 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).