1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C21H27F3N6O4 — CID 171932573

IUPAC1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(OCC(F)(F)F)nc12
InChIInChI=1S/C12H21N3O.C9H6F3N3O3/c1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15;10-9(11,12)3-18-5-2-14-7-6(15-5)4(1-13-7)8(16)17/h9-10H,4-7,14H2,1-3H3;1-2H,3H2,(H,13,14)(H,16,17)/t10-;/m0./s1
InChIKeyHQYLDOVHIXDRAT-PPHPATTJSA-N
MW484.48 g/mol
LogP2.72
Rot. Bonds4

About 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 171932573) has the molecular formula C21H27F3N6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID171932573
Molecular FormulaC21H27F3N6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(OCC(F)(F)F)nc12
InChIInChI=1S/C12H21N3O.C9H6F3N3O3/c1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15;10-9(11,12)3-18-5-2-14-7-6(15-5)4(1-13-7)8(16)17/h9-10H,4-7,14H2,1-3H3;1-2H,3H2,(H,13,14)(H,16,17)/t10-;/m0./s1
InChIKeyHQYLDOVHIXDRAT-PPHPATTJSA-N
XLogP2.72
TPSA158.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]azanide;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 158068026
1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-[3,5-bis(trifluoromethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 162622581
N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53386043
[(1S)-2-(4-cyanopiperidin-1-yl)-2-oxo-1-[1-(trifluoromethyl)cyclopropyl]ethyl]azanide;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 157436095
N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58438599
N-[(2R)-1-[(3R)-3-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53386252
N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53386153
2-[5-(4-cyanopiperidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811877
tert-butyl 4-[[7-(cyclobutanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate
CID 146365561
2-(6-chloro-1-methylindazol-3-yl)-N-[(2R)-1-(4-cyanopiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71286167
tert-butyl 4-[[7-(tert-butylcarbamoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]piperidine-1-carboxylate
CID 144855565
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 171932573) is 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CC(C)(C)[C@@H](N)C(=O)N1CCC(C#N)CC1.O=C(O)c1c[nH]c2ncc(OCC(F)(F)F)nc12.
What is the InChIKey of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is HQYLDOVHIXDRAT-PPHPATTJSA-N. The full InChI is InChI=1S/C12H21N3O.C9H6F3N3O3/c1-12(2,3)10(14)11(16)15-6-4-9(8-13)5-7-15;10-9(11,12)3-18-5-2-14-7-6(15-5)4(1-13-7)8(16)17/h9-10H,4-7,14H2,1-3H3;1-2H,3H2,(H,13,14)(H,16,17)/t10-;/m0./s1.
What are the key properties of 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 484.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-4-carbonitrile;2-(2,2,2-trifluoroethoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 171932573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).