[2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate

C21H17ClN8O3 — CID 126597527

IUPAC[2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-n3cnc4cc(Cl)ccc43)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C21H17ClN8O3/c1-11(20(31)29-8-12(5-23)9-29)27-21(32)33-16-6-24-19-18(16)28-17(7-25-19)30-10-26-14-4-13(22)2-3-15(14)30/h2-4,6-7,10-12H,8-9H2,1H3,(H,24,25)(H,27,32)/t11-/m1/s1
InChIKeyDTXWHGSNRBTSHK-LLVKDONJSA-N
MW464.87 g/mol
LogP2.41
Rot. Bonds4

About [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate

[2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126597527) has the molecular formula C21H17ClN8O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126597527
Molecular FormulaC21H17ClN8O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name[2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-n3cnc4cc(Cl)ccc43)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C21H17ClN8O3/c1-11(20(31)29-8-12(5-23)9-29)27-21(32)33-16-6-24-19-18(16)28-17(7-25-19)30-10-26-14-4-13(22)2-3-15(14)30/h2-4,6-7,10-12H,8-9H2,1H3,(H,24,25)(H,27,32)/t11-/m1/s1
InChIKeyDTXWHGSNRBTSHK-LLVKDONJSA-N
XLogP2.41
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 126597688
[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 126597778
2-(5-chlorobenzimidazol-1-yl)-N-(1-methoxypropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050683
[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-cyclopropyl-2-oxoethyl]carbamate
CID 126597652
2-(6-chloro-1-methylindol-3-yl)-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050651
2-[6-chloro-1-(cyanomethyl)indazol-3-yl]-N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050585
2-(6-chloro-1-propylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288572
2-[6-chloro-1-[2-(dimethylamino)-2-oxoethyl]indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288815
2-chloro-N-[(1R)-2-(3-cyanoazetidin-1-yl)-1-cyclopropyl-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 87380460
2-(5-chloroindazol-1-yl)-N-[(1R)-2-(4-cyanopiperidin-1-yl)-1-hydroxy-2-oxoethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71290411
N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(1-methylpyrazolo[4,3-b]pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050642
2-(6-chloro-1-ethylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-chloro-1-ethylindazol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 160700421

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 126597527) is [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)Oc1c[nH]c2ncc(-n3cnc4cc(Cl)ccc43)nc12)C(=O)N1CC(C#N)C1.
What is the InChIKey of [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DTXWHGSNRBTSHK-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17ClN8O3/c1-11(20(31)29-8-12(5-23)9-29)27-21(32)33-16-6-24-19-18(16)28-17(7-25-19)30-10-26-14-4-13(22)2-3-15(14)30/h2-4,6-7,10-12H,8-9H2,1H3,(H,24,25)(H,27,32)/t11-/m1/s1.
What are the key properties of [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
[2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 464.87 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorobenzimidazol-1-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126597527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).