[2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate

C20H22N6O4S — CID 126597661

IUPAC[2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)C)c3n2)c2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C20H22N6O4S/c1-20(2,3)24-19(27)30-15-10-22-18-17(15)23-13(9-21-18)16-12-7-6-11(31(5,28)29)8-14(12)26(4)25-16/h6-10H,1-5H3,(H,21,22)(H,24,27)
InChIKeyPWEBWKKYUIIFNI-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.80
Rot. Bonds3

About [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate

[2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (PubChem CID 126597661) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
PubChem CID126597661
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name[2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)C)c3n2)c2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C20H22N6O4S/c1-20(2,3)24-19(27)30-15-10-22-18-17(15)23-13(9-21-18)16-12-7-6-11(31(5,28)29)8-14(12)26(4)25-16/h6-10H,1-5H3,(H,21,22)(H,24,27)
InChIKeyPWEBWKKYUIIFNI-UHFFFAOYSA-N
XLogP2.80
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(6-methoxy-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
CID 126597865
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 126597719
[2-[1-[3-(dimethylamino)propyl]-6-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
CID 126597874
[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-cyclopentylcarbamate
CID 126597941
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[1-(1,3-oxazol-2-yl)ethyl]carbamate
CID 126597819
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[1-(1,3-oxazol-4-yl)ethyl]carbamate
CID 126597799
[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-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]carbamate
CID 126597657
2-(6-fluoro-1-methylindazol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288469
[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
N-(1-amino-2-methylpropan-2-yl)-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279985
N-(2-cyanopropan-2-yl)-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280021

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The IUPAC name of [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (CID 126597661) is [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.
What is the SMILES notation for [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The canonical SMILES for [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is Cn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)C)c3n2)c2ccc(S(C)(=O)=O)cc21.
What is the InChIKey of [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The InChIKey is PWEBWKKYUIIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-20(2,3)24-19(27)30-15-10-22-18-17(15)23-13(9-21-18)16-12-7-6-11(31(5,28)29)8-14(12)26(4)25-16/h6-10H,1-5H3,(H,21,22)(H,24,27).
What are the key properties of [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
[2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate has a molecular weight of 442.50 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-6-methylsulfonylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is sourced from PubChem (CID 126597661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).