[(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

C22H24F3N6O3- — CID 157436095

IUPAC[(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
SMILESN#CC1CCN(C(=O)[C@@H]([NH-])C2(C(F)(F)F)CC2)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H15F3N3O.C10H9N3O2/c13-12(14,15)11(3-4-11)9(17)10(19)18-5-1-8(7-16)2-6-18;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9,17H,1-6H2;3-5H,1-2H2,(H,11,12)(H,14,15)/q-1;/t9-;/m1./s1
InChIKeyBRCRXRNXSKZLCJ-SBSPUUFOSA-N
MW477.47 g/mol
LogP4.05
Rot. Bonds4

About [(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

[(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 (PubChem CID 157436095) has the molecular formula C22H24F3N6O3- and a molecular weight of 477.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157436095
Molecular FormulaC22H24F3N6O3-
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC Name[(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
SMILESN#CC1CCN(C(=O)[C@@H]([NH-])C2(C(F)(F)F)CC2)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H15F3N3O.C10H9N3O2/c13-12(14,15)11(3-4-11)9(17)10(19)18-5-1-8(7-16)2-6-18;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9,17H,1-6H2;3-5H,1-2H2,(H,11,12)(H,14,15)/q-1;/t9-;/m1./s1
InChIKeyBRCRXRNXSKZLCJ-SBSPUUFOSA-N
XLogP4.05
TPSA146.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N#CC1CCN(C(=O)[C@@H]([NH-])C2(C(F)(F)F)CC2)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12.
What is the InChIKey of [(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?
The InChIKey is BRCRXRNXSKZLCJ-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H15F3N3O.C10H9N3O2/c13-12(14,15)11(3-4-11)9(17)10(19)18-5-1-8(7-16)2-6-18;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9,17H,1-6H2;3-5H,1-2H2,(H,11,12)(H,14,15)/q-1;/t9-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157436095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).