(2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H27F2N7O3 — CID 171923996

IUPAC(2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCCn1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1.N[C@@H](C(=O)N1CCC(F)(F)CC1)C1CC1
InChIInChI=1S/C12H11N5O2.C10H16F2N2O/c1-2-17-6-7(3-15-17)9-5-14-11-10(16-9)8(4-13-11)12(18)19;11-10(12)3-5-14(6-4-10)9(15)8(13)7-1-2-7/h3-6H,2H2,1H3,(H,13,14)(H,18,19);7-8H,1-6,13H2/t;8-/m.1/s1
InChIKeyUSZHPUGDEGKMLA-NIFFTEIASA-N
MW475.50 g/mol
LogP2.52
Rot. Bonds5

About (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

(2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 171923996) has the molecular formula C22H27F2N7O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID171923996
Molecular FormulaC22H27F2N7O3
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Name(2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCCn1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1.N[C@@H](C(=O)N1CCC(F)(F)CC1)C1CC1
InChIInChI=1S/C12H11N5O2.C10H16F2N2O/c1-2-17-6-7(3-15-17)9-5-14-11-10(16-9)8(4-13-11)12(18)19;11-10(12)3-5-14(6-4-10)9(15)8(13)7-1-2-7/h3-6H,2H2,1H3,(H,13,14)(H,18,19);7-8H,1-6,13H2/t;8-/m.1/s1
InChIKeyUSZHPUGDEGKMLA-NIFFTEIASA-N
XLogP2.52
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 171923996) is (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CCn1cc(-c2cnc3[nH]cc(C(=O)O)c3n2)cn1.N[C@@H](C(=O)N1CCC(F)(F)CC1)C1CC1.
What is the InChIKey of (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is USZHPUGDEGKMLA-NIFFTEIASA-N. The full InChI is InChI=1S/C12H11N5O2.C10H16F2N2O/c1-2-17-6-7(3-15-17)9-5-14-11-10(16-9)8(4-13-11)12(18)19;11-10(12)3-5-14(6-4-10)9(15)8(13)7-1-2-7/h3-6H,2H2,1H3,(H,13,14)(H,18,19);7-8H,1-6,13H2/t;8-/m.1/s1.
What are the key properties of (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
(2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 475.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-cyclopropyl-1-(4,4-difluoropiperidin-1-yl)ethanone;2-(1-ethylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 171923996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).